N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide

C118H140ClN27O11 — CID 158605772

IUPACN-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4cc(OC)ccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4cc(OC)ccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(C=C)ccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(C3=CCc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H37N7O3.C30H35N7O2.C29H34ClN7O3.C29H34N6O3/c1-9-28(38)32-23-15-24(27(40-8)16-26(23)36(5)13-12-35(3)4)33-30-31-17-19(2)29(34-30)22-18-37(6)25-14-20(39-7)10-11-21(22)25;1-8-20-10-11-21-22(19-37(6)26(21)16-20)23-12-13-31-30(33-23)34-25-17-24(32-29(38)9-2)27(18-28(25)39-7)36(5)15-14-35(3)4;1-8-27(38)32-22-14-23(26(40-7)15-25(22)36(4)12-11-35(2)3)33-29-31-16-21(30)28(34-29)20-17-37(5)24-13-18(39-6)9-10-19(20)24;1-7-28(36)31-24-17-25(27(38-6)18-26(24)35(4)15-14-34(2)3)33-29-30-13-12-23(32-29)22-10-8-19-16-20(37-5)9-11-21(19)22/h9-11,14-18H,1,12-13H2,2-8H3,(H,32,38)(H,31,33,34);8-13,16-19H,1-2,14-15H2,3-7H3,(H,32,38)(H,31,33,34);8-10,13-17H,1,11-12H2,2-7H3,(H,32,38)(H,31,33,34);7,9-13,16-18H,1,8,14-15H2,2-6H3,(H,31,36)(H,30,32,33)
InChIKeyHWEXFJGYEBHNNB-UHFFFAOYSA-N
MW2148.05 g/mol
LogP19.50
Rot. Bonds44

About N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 158605772) has the molecular formula C118H140ClN27O11 and a molecular weight of 2148.05 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID158605772
Molecular FormulaC118H140ClN27O11
Molecular Weight2148.05 g/mol
Exact Mass2146.09
IUPAC NameN-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4cc(OC)ccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4cc(OC)ccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(C=C)ccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(C3=CCc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H37N7O3.C30H35N7O2.C29H34ClN7O3.C29H34N6O3/c1-9-28(38)32-23-15-24(27(40-8)16-26(23)36(5)13-12-35(3)4)33-30-31-17-19(2)29(34-30)22-18-37(6)25-14-20(39-7)10-11-21(22)25;1-8-20-10-11-21-22(19-37(6)26(21)16-20)23-12-13-31-30(33-23)34-25-17-24(32-29(38)9-2)27(18-28(25)39-7)36(5)15-14-35(3)4;1-8-27(38)32-22-14-23(26(40-7)15-25(22)36(4)12-11-35(2)3)33-29-31-16-21(30)28(34-29)20-17-37(5)24-13-18(39-6)9-10-19(20)24;1-7-28(36)31-24-17-25(27(38-6)18-26(24)35(4)15-14-34(2)3)33-29-30-13-12-23(32-29)22-10-8-19-16-20(37-5)9-11-21(19)22/h9-11,14-18H,1,12-13H2,2-8H3,(H,32,38)(H,31,33,34);8-13,16-19H,1-2,14-15H2,3-7H3,(H,32,38)(H,31,33,34);8-10,13-17H,1,11-12H2,2-7H3,(H,32,38)(H,31,33,34);7,9-13,16-18H,1,8,14-15H2,2-6H3,(H,31,36)(H,30,32,33)
InChIKeyHWEXFJGYEBHNNB-UHFFFAOYSA-N
XLogP19.50
TPSA372.96 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds44
Heavy Atoms157
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002148.05
LogP ≤ 519.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 158605772) is N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4cc(OC)ccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4cc(OC)ccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(C=C)ccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(C3=CCc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HWEXFJGYEBHNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3.C30H35N7O2.C29H34ClN7O3.C29H34N6O3/c1-9-28(38)32-23-15-24(27(40-8)16-26(23)36(5)13-12-35(3)4)33-30-31-17-19(2)29(34-30)22-18-37(6)25-14-20(39-7)10-11-21(22)25;1-8-20-10-11-21-22(19-37(6)26(21)16-20)23-12-13-31-30(33-23)34-25-17-24(32-29(38)9-2)27(18-28(25)39-7)36(5)15-14-35(3)4;1-8-27(38)32-22-14-23(26(40-7)15-25(22)36(4)12-11-35(2)3)33-29-31-16-21(30)28(34-29)20-17-37(5)24-13-18(39-6)9-10-19(20)24;1-7-28(36)31-24-17-25(27(38-6)18-26(24)35(4)15-14-34(2)3)33-29-30-13-12-23(32-29)22-10-8-19-16-20(37-5)9-11-21(19)22/h9-11,14-18H,1,12-13H2,2-8H3,(H,32,38)(H,31,33,34);8-13,16-19H,1-2,14-15H2,3-7H3,(H,32,38)(H,31,33,34);8-10,13-17H,1,11-12H2,2-7H3,(H,32,38)(H,31,33,34);7,9-13,16-18H,1,8,14-15H2,2-6H3,(H,31,36)(H,30,32,33).
What are the key properties of N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2148.05 g/mol, XLogP of 19.50, 44 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6-methoxy-1-methylindol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158605772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).