N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

C114H134N32O9 — CID 157446891

IUPACN-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(C)C)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN(C)C(C)=O.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N(C)C1CCCN(C)C1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N(C)C1CCN(C)C1
InChIInChI=1S/C29H34N8O2.C29H36N8O2.C28H32N8O3.C28H32N8O2/c1-6-29(38)34-23-13-24(27(39-5)15-26(23)36(3)21-8-7-11-35(2)17-21)33-28-14-22(30-18-31-28)19-9-10-20-16-32-37(4)25(20)12-19;1-8-29(38)34-23-14-24(27(39-19(2)3)16-26(23)36(6)12-11-35(4)5)33-28-15-22(30-18-31-28)20-9-10-25-21(13-20)17-32-37(25)7;1-7-28(38)33-22-13-23(26(39-6)15-25(22)35(4)11-10-34(3)18(2)37)32-27-14-21(29-17-30-27)19-8-9-24-20(12-19)16-31-36(24)5;1-6-28(37)33-22-12-23(26(38-5)14-25(22)35(3)20-9-10-34(2)16-20)32-27-13-21(29-17-30-27)18-7-8-19-15-31-36(4)24(19)11-18/h6,9-10,12-16,18,21H,1,7-8,11,17H2,2-5H3,(H,34,38)(H,30,31,33);8-10,13-19H,1,11-12H2,2-7H3,(H,34,38)(H,30,31,33);7-9,12-17H,1,10-11H2,2-6H3,(H,33,38)(H,29,30,32);6-8,11-15,17,20H,1,9-10,16H2,2-5H3,(H,33,37)(H,29,30,32)
InChIKeyBSIFUXYHXAYCDD-UHFFFAOYSA-N
MW2096.54 g/mol
LogP16.99
Rot. Bonds37

About N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (PubChem CID 157446891) has the molecular formula C114H134N32O9 and a molecular weight of 2096.54 g/mol. Its IUPAC name is N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
PubChem CID157446891
Molecular FormulaC114H134N32O9
Molecular Weight2096.54 g/mol
Exact Mass2095.10
IUPAC NameN-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(C)C)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN(C)C(C)=O.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N(C)C1CCCN(C)C1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N(C)C1CCN(C)C1
InChIInChI=1S/C29H34N8O2.C29H36N8O2.C28H32N8O3.C28H32N8O2/c1-6-29(38)34-23-13-24(27(39-5)15-26(23)36(3)21-8-7-11-35(2)17-21)33-28-14-22(30-18-31-28)19-9-10-20-16-32-37(4)25(20)12-19;1-8-29(38)34-23-14-24(27(39-19(2)3)16-26(23)36(6)12-11-35(4)5)33-28-15-22(30-18-31-28)20-9-10-25-21(13-20)17-32-37(25)7;1-7-28(38)33-22-13-23(26(39-6)15-25(22)35(4)11-10-34(3)18(2)37)32-27-14-21(29-17-30-27)19-8-9-24-20(12-19)16-31-36(24)5;1-6-28(37)33-22-12-23(26(38-5)14-25(22)35(3)20-9-10-34(2)16-20)32-27-13-21(29-17-30-27)18-7-8-19-15-31-36(4)24(19)11-18/h6,9-10,12-16,18,21H,1,7-8,11,17H2,2-5H3,(H,34,38)(H,30,31,33);8-10,13-19H,1,11-12H2,2-7H3,(H,34,38)(H,30,31,33);7-9,12-17H,1,10-11H2,2-6H3,(H,33,38)(H,29,30,32);6-8,11-15,17,20H,1,9-10,16H2,2-5H3,(H,33,37)(H,29,30,32)
InChIKeyBSIFUXYHXAYCDD-UHFFFAOYSA-N
XLogP16.99
TPSA418.83 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds37
Heavy Atoms155
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002096.54
LogP ≤ 516.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (CID 157446891) is N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(C)C)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN(C)C(C)=O.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N(C)C1CCCN(C)C1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N(C)C1CCN(C)C1.
What is the InChIKey of N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
The InChIKey is BSIFUXYHXAYCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2.C29H36N8O2.C28H32N8O3.C28H32N8O2/c1-6-29(38)34-23-13-24(27(39-5)15-26(23)36(3)21-8-7-11-35(2)17-21)33-28-14-22(30-18-31-28)19-9-10-20-16-32-37(4)25(20)12-19;1-8-29(38)34-23-14-24(27(39-19(2)3)16-26(23)36(6)12-11-35(4)5)33-28-15-22(30-18-31-28)20-9-10-25-21(13-20)17-32-37(25)7;1-7-28(38)33-22-13-23(26(39-6)15-25(22)35(4)11-10-34(3)18(2)37)32-27-14-21(29-17-30-27)19-8-9-24-20(12-19)16-31-36(24)5;1-6-28(37)33-22-12-23(26(38-5)14-25(22)35(3)20-9-10-34(2)16-20)32-27-13-21(29-17-30-27)18-7-8-19-15-31-36(4)24(19)11-18/h6,9-10,12-16,18,21H,1,7-8,11,17H2,2-5H3,(H,34,38)(H,30,31,33);8-10,13-19H,1,11-12H2,2-7H3,(H,34,38)(H,30,31,33);7-9,12-17H,1,10-11H2,2-6H3,(H,33,38)(H,29,30,32);6-8,11-15,17,20H,1,9-10,16H2,2-5H3,(H,33,37)(H,29,30,32).
What are the key properties of N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide has a molecular weight of 2096.54 g/mol, XLogP of 16.99, 37 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[acetyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157446891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).