1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide

C27H30FN7O — CID 139408348

IUPAC1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide
SMILESCN(CCN1CCCC1)c1ccc(Nc2ncc(F)c(-n3cc(C(N)=O)c4c3=CC=CCC=4)n2)cc1
InChIInChI=1S/C27H30FN7O/c1-33(15-16-34-13-5-6-14-34)20-11-9-19(10-12-20)31-27-30-17-23(28)26(32-27)35-18-22(25(29)36)21-7-3-2-4-8-24(21)35/h2,4,7-12,17-18H,3,5-6,13-16H2,1H3,(H2,29,36)(H,30,31,32)
InChIKeyIMCZYAVTLQKBAI-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.30
Rot. Bonds8

About 1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide

1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide (PubChem CID 139408348) has the molecular formula C27H30FN7O and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide
PubChem CID139408348
Molecular FormulaC27H30FN7O
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC Name1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide
SMILESCN(CCN1CCCC1)c1ccc(Nc2ncc(F)c(-n3cc(C(N)=O)c4c3=CC=CCC=4)n2)cc1
InChIInChI=1S/C27H30FN7O/c1-33(15-16-34-13-5-6-14-34)20-11-9-19(10-12-20)31-27-30-17-23(28)26(32-27)35-18-22(25(29)36)21-7-3-2-4-8-24(21)35/h2,4,7-12,17-18H,3,5-6,13-16H2,1H3,(H2,29,36)(H,30,31,32)
InChIKeyIMCZYAVTLQKBAI-UHFFFAOYSA-N
XLogP2.30
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 159629251
1-[2-[3-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]-5-methylpyrimidin-4-yl]indole-3-carboxamide
CID 139408510
1-[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408219
N-[4-[[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-methylacetamide
CID 123592396
2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 66792045
[1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
CID 68994446
1-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
CID 139408357
4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
CID 91271255
2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide
CID 175172009
4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
CID 58014921
4-(cyclopropylamino)-2-[4-[methyl(propanoyl)amino]anilino]pyrimidine-5-carboxamide
CID 58014826
1-[2-[4-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[2-bromo-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-(dimethylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[3-(dimethylamino)propyl-methylamino]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 159875340

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide (CID 139408348) is 1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide is CN(CCN1CCCC1)c1ccc(Nc2ncc(F)c(-n3cc(C(N)=O)c4c3=CC=CCC=4)n2)cc1.
What is the InChIKey of 1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide?
The InChIKey is IMCZYAVTLQKBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O/c1-33(15-16-34-13-5-6-14-34)20-11-9-19(10-12-20)31-27-30-17-23(28)26(32-27)35-18-22(25(29)36)21-7-3-2-4-8-24(21)35/h2,4,7-12,17-18H,3,5-6,13-16H2,1H3,(H2,29,36)(H,30,31,32).
What are the key properties of 1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide?
1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]anilino]pyrimidin-4-yl]-5H-cyclohepta[b]pyrrole-3-carboxamide is sourced from PubChem (CID 139408348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).