N-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C110H128N34O10 — CID 158936843

IUPACN-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c(C(N)=O)[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4c(-c5ccn[nH]5)cccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cc(C(C)=O)c(NC)nn3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3n[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H33N9O2.C28H32N8O3.C26H33N9O3.C26H30N8O2/c1-6-28(40)34-24-16-25(27(41-5)17-26(24)39(4)15-14-38(2)3)36-30-31-12-10-22(35-30)21-18-32-29-19(21)8-7-9-20(29)23-11-13-33-37-23;1-6-24(37)31-20-15-21(23(39-5)16-22(20)36(4)14-13-35(2)3)34-28-30-12-11-19(33-28)25-17-9-7-8-10-18(17)32-26(25)27(29)38;1-8-24(37)29-20-14-21(23(38-7)15-22(20)35(6)12-11-34(4)5)31-26-28-10-9-18(30-26)19-13-17(16(2)36)25(27-3)33-32-19;1-6-24(35)28-20-15-21(23(36-5)16-22(20)34(4)14-13-33(2)3)30-26-27-12-11-19(29-26)25-17-9-7-8-10-18(17)31-32-25/h6-13,16-18,32H,1,14-15H2,2-5H3,(H,33,37)(H,34,40)(H,31,35,36);6-12,15-16,32H,1,13-14H2,2-5H3,(H2,29,38)(H,31,37)(H,30,33,34);8-10,13-15H,1,11-12H2,2-7H3,(H,27,33)(H,29,37)(H,28,30,31);6-12,15-16H,1,13-14H2,2-5H3,(H,28,35)(H,31,32)(H,27,29,30)
InChIKeyJJTHTDHOQUEBAN-UHFFFAOYSA-N
MW2086.46 g/mol
LogP15.43
Rot. Bonds44

About N-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 158936843) has the molecular formula C110H128N34O10 and a molecular weight of 2086.46 g/mol. Its IUPAC name is N-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID158936843
Molecular FormulaC110H128N34O10
Molecular Weight2086.46 g/mol
Exact Mass2085.06
IUPAC NameN-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c(C(N)=O)[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4c(-c5ccn[nH]5)cccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cc(C(C)=O)c(NC)nn3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3n[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H33N9O2.C28H32N8O3.C26H33N9O3.C26H30N8O2/c1-6-28(40)34-24-16-25(27(41-5)17-26(24)39(4)15-14-38(2)3)36-30-31-12-10-22(35-30)21-18-32-29-19(21)8-7-9-20(29)23-11-13-33-37-23;1-6-24(37)31-20-15-21(23(39-5)16-22(20)36(4)14-13-35(2)3)34-28-30-12-11-19(33-28)25-17-9-7-8-10-18(17)32-26(25)27(29)38;1-8-24(37)29-20-14-21(23(38-7)15-22(20)35(6)12-11-34(4)5)31-26-28-10-9-18(30-26)19-13-17(16(2)36)25(27-3)33-32-19;1-6-24(35)28-20-15-21(23(36-5)16-22(20)34(4)14-13-33(2)3)30-26-27-12-11-19(29-26)25-17-9-7-8-10-18(17)31-32-25/h6-13,16-18,32H,1,14-15H2,2-5H3,(H,33,37)(H,34,40)(H,31,35,36);6-12,15-16,32H,1,13-14H2,2-5H3,(H2,29,38)(H,31,37)(H,30,33,34);8-10,13-15H,1,11-12H2,2-7H3,(H,27,33)(H,29,37)(H,28,30,31);6-12,15-16H,1,13-14H2,2-5H3,(H,28,35)(H,31,32)(H,27,29,30)
InChIKeyJJTHTDHOQUEBAN-UHFFFAOYSA-N
XLogP15.43
TPSA517.39 Ų
H-Bond Donors14
H-Bond Acceptors35
Rotatable Bonds44
Heavy Atoms154
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002086.46
LogP ≤ 515.43
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze N-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 158936843) is N-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c(C(N)=O)[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4c(-c5ccn[nH]5)cccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cc(C(C)=O)c(NC)nn3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3n[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is JJTHTDHOQUEBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O2.C28H32N8O3.C26H33N9O3.C26H30N8O2/c1-6-28(40)34-24-16-25(27(41-5)17-26(24)39(4)15-14-38(2)3)36-30-31-12-10-22(35-30)21-18-32-29-19(21)8-7-9-20(29)23-11-13-33-37-23;1-6-24(37)31-20-15-21(23(39-5)16-22(20)36(4)14-13-35(2)3)34-28-30-12-11-19(33-28)25-17-9-7-8-10-18(17)32-26(25)27(29)38;1-8-24(37)29-20-14-21(23(38-7)15-22(20)35(6)12-11-34(4)5)31-26-28-10-9-18(30-26)19-13-17(16(2)36)25(27-3)33-32-19;1-6-24(35)28-20-15-21(23(36-5)16-22(20)34(4)14-13-33(2)3)30-26-27-12-11-19(29-26)25-17-9-7-8-10-18(17)31-32-25/h6-13,16-18,32H,1,14-15H2,2-5H3,(H,33,37)(H,34,40)(H,31,35,36);6-12,15-16,32H,1,13-14H2,2-5H3,(H2,29,38)(H,31,37)(H,30,33,34);8-10,13-15H,1,11-12H2,2-7H3,(H,27,33)(H,29,37)(H,28,30,31);6-12,15-16H,1,13-14H2,2-5H3,(H,28,35)(H,31,32)(H,27,29,30).
What are the key properties of N-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2086.46 g/mol, XLogP of 15.43, 44 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[5-acetyl-6-(methylamino)pyridazin-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-2-carboxamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[7-(1H-pyrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158936843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).