1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide

C56H63N15O6 — CID 137437026

IUPAC1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2nc(CN(C)CCN(C)c3cc(OC)c(Nc4nccc(-n5cc(CO)c6ccccc65)n4)cc3NC(=O)C=C)cc(-n3cc(C(N)=O)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C56H63N15O6/c1-10-52(73)60-40-27-42(62-55-58-21-20-50(64-55)70-31-35(34-72)37-16-12-14-18-44(37)70)48(76-8)30-47(40)69(7)25-23-67(5)32-36-26-51(71-33-39(54(57)75)38-17-13-15-19-45(38)71)65-56(59-36)63-43-28-41(61-53(74)11-2)46(29-49(43)77-9)68(6)24-22-66(3)4/h10-21,26-31,33,72H,1-2,22-25,32,34H2,3-9H3,(H2,57,75)(H,60,73)(H,61,74)(H,58,62,64)(H,59,63,65)
InChIKeyJGVZPTUYJCFNHJ-UHFFFAOYSA-N
MW1042.22 g/mol
LogP7.07
Rot. Bonds24

About 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide

1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 137437026) has the molecular formula C56H63N15O6 and a molecular weight of 1042.22 g/mol. Its IUPAC name is 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID137437026
Molecular FormulaC56H63N15O6
Molecular Weight1042.22 g/mol
Exact Mass1041.51
IUPAC Name1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2nc(CN(C)CCN(C)c3cc(OC)c(Nc4nccc(-n5cc(CO)c6ccccc65)n4)cc3NC(=O)C=C)cc(-n3cc(C(N)=O)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C56H63N15O6/c1-10-52(73)60-40-27-42(62-55-58-21-20-50(64-55)70-31-35(34-72)37-16-12-14-18-44(37)70)48(76-8)30-47(40)69(7)25-23-67(5)32-36-26-51(71-33-39(54(57)75)38-17-13-15-19-45(38)71)65-56(59-36)63-43-28-41(61-53(74)11-2)46(29-49(43)77-9)68(6)24-22-66(3)4/h10-21,26-31,33,72H,1-2,22-25,32,34H2,3-9H3,(H2,57,75)(H,60,73)(H,61,74)(H,58,62,64)(H,59,63,65)
InChIKeyJGVZPTUYJCFNHJ-UHFFFAOYSA-N
XLogP7.07
TPSA238.42 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001042.22
LogP ≤ 57.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide (CID 137437026) is 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide is C=CC(=O)Nc1cc(Nc2nc(CN(C)CCN(C)c3cc(OC)c(Nc4nccc(-n5cc(CO)c6ccccc65)n4)cc3NC(=O)C=C)cc(-n3cc(C(N)=O)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is JGVZPTUYJCFNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63N15O6/c1-10-52(73)60-40-27-42(62-55-58-21-20-50(64-55)70-31-35(34-72)37-16-12-14-18-44(37)70)48(76-8)30-47(40)69(7)25-23-67(5)32-36-26-51(71-33-39(54(57)75)38-17-13-15-19-45(38)71)65-56(59-36)63-43-28-41(61-53(74)11-2)46(29-49(43)77-9)68(6)24-22-66(3)4/h10-21,26-31,33,72H,1-2,22-25,32,34H2,3-9H3,(H2,57,75)(H,60,73)(H,61,74)(H,58,62,64)(H,59,63,65).
What are the key properties of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide?
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 1042.22 g/mol, XLogP of 7.07, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-6-[[2-[4-[[4-[3-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 137437026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).