3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide

C29H34N8O3 — CID 130201868

IUPAC3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c(C(N)=O)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H34N8O3/c1-7-25(38)32-20-16-21(24(40-6)17-23(20)36(4)15-14-35(2)3)34-29-31-13-12-19(33-29)26-18-10-8-9-11-22(18)37(5)27(26)28(30)39/h7-13,16-17H,1,14-15H2,2-6H3,(H2,30,39)(H,32,38)(H,31,33,34)
InChIKeyYZWMBQDHHQCRAP-UHFFFAOYSA-N
MW542.64 g/mol
LogP3.61
Rot. Bonds11

About 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide

3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide (PubChem CID 130201868) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide
PubChem CID130201868
Molecular FormulaC29H34N8O3
Molecular Weight542.64 g/mol
Exact Mass542.28
IUPAC Name3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c(C(N)=O)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H34N8O3/c1-7-25(38)32-20-16-21(24(40-6)17-23(20)36(4)15-14-35(2)3)34-29-31-13-12-19(33-29)26-18-10-8-9-11-22(18)37(5)27(26)28(30)39/h7-13,16-17H,1,14-15H2,2-6H3,(H2,30,39)(H,32,38)(H,31,33,34)
InChIKeyYZWMBQDHHQCRAP-UHFFFAOYSA-N
XLogP3.61
TPSA130.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide?
The IUPAC name of 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide (CID 130201868) is 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c(C(N)=O)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide?
The InChIKey is YZWMBQDHHQCRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-7-25(38)32-20-16-21(24(40-6)17-23(20)36(4)15-14-35(2)3)34-29-31-13-12-19(33-29)26-18-10-8-9-11-22(18)37(5)27(26)28(30)39/h7-13,16-17H,1,14-15H2,2-6H3,(H2,30,39)(H,32,38)(H,31,33,34).
What are the key properties of 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide?
3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 130201868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).