N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide

C28H31N7O2 — CID 141461609

IUPACN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2nccc(-n3ccc4ccccc43)n2)c1N1CCC(N(C)C)C1
InChIInChI=1S/C28H31N7O2/c1-5-25(36)30-21-10-11-23(37-4)26(27(21)34-16-14-20(18-34)33(2)3)32-28-29-15-12-24(31-28)35-17-13-19-8-6-7-9-22(19)35/h5-13,15,17,20H,1,14,16,18H2,2-4H3,(H,30,36)(H,29,31,32)
InChIKeyOXROPNFIAUVBGR-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.44
Rot. Bonds8

About N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 141461609) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID141461609
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC NameN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2nccc(-n3ccc4ccccc43)n2)c1N1CCC(N(C)C)C1
InChIInChI=1S/C28H31N7O2/c1-5-25(36)30-21-10-11-23(37-4)26(27(21)34-16-14-20(18-34)33(2)3)32-28-29-15-12-24(31-28)35-17-13-19-8-6-7-9-22(19)35/h5-13,15,17,20H,1,14,16,18H2,2-4H3,(H,30,36)(H,29,31,32)
InChIKeyOXROPNFIAUVBGR-UHFFFAOYSA-N
XLogP4.44
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 137421767
N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 135369116
N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 135369258
(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide
CID 126649155
N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
CID 121269094
N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
CID 130197187
N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 126649249
N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 178090132
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride
CID 130206089
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide
CID 176522265
N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130197289
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 162761944

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide (CID 141461609) is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2nccc(-n3ccc4ccccc43)n2)c1N1CCC(N(C)C)C1.
What is the InChIKey of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is OXROPNFIAUVBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-5-25(36)30-21-10-11-23(37-4)26(27(21)34-16-14-20(18-34)33(2)3)32-28-29-15-12-24(31-28)35-17-13-19-8-6-7-9-22(19)35/h5-13,15,17,20H,1,14,16,18H2,2-4H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 497.60 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 141461609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).