2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide

C36H39FN8O3 — CID 155324477

IUPAC2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)NCc3ccc(F)cc3)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C36H39FN8O3/c1-7-33(46)40-28-18-29(32(48-6)19-31(28)44(4)17-16-43(2)3)41-36-39-21-26(35(47)38-20-23-12-14-24(37)15-13-23)34(42-36)27-22-45(5)30-11-9-8-10-25(27)30/h7-15,18-19,21-22H,1,16-17,20H2,2-6H3,(H,38,47)(H,40,46)(H,39,41,42)
InChIKeyLFQAEDXTTPZFRB-UHFFFAOYSA-N
MW650.76 g/mol
LogP5.58
Rot. Bonds13

About 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide

2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide (PubChem CID 155324477) has the molecular formula C36H39FN8O3 and a molecular weight of 650.76 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide
PubChem CID155324477
Molecular FormulaC36H39FN8O3
Molecular Weight650.76 g/mol
Exact Mass650.31
IUPAC Name2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)NCc3ccc(F)cc3)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C36H39FN8O3/c1-7-33(46)40-28-18-29(32(48-6)19-31(28)44(4)17-16-43(2)3)41-36-39-21-26(35(47)38-20-23-12-14-24(37)15-13-23)34(42-36)27-22-45(5)30-11-9-8-10-25(27)30/h7-15,18-19,21-22H,1,16-17,20H2,2-6H3,(H,38,47)(H,40,46)(H,39,41,42)
InChIKeyLFQAEDXTTPZFRB-UHFFFAOYSA-N
XLogP5.58
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 55.58
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 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide (CID 155324477) is 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide is C=CC(=O)Nc1cc(Nc2ncc(C(=O)NCc3ccc(F)cc3)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide?
The InChIKey is LFQAEDXTTPZFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN8O3/c1-7-33(46)40-28-18-29(32(48-6)19-31(28)44(4)17-16-43(2)3)41-36-39-21-26(35(47)38-20-23-12-14-24(37)15-13-23)34(42-36)27-22-45(5)30-11-9-8-10-25(27)30/h7-15,18-19,21-22H,1,16-17,20H2,2-6H3,(H,38,47)(H,40,46)(H,39,41,42).
What are the key properties of 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide?
2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide has a molecular weight of 650.76 g/mol, XLogP of 5.58, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-N-[(4-fluorophenyl)methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 155324477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).