6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide

C25H32N6O2 — CID 118038619

IUPAC6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)C1
InChIInChI=1S/C25H32N6O2/c1-2-23(32)27-20-12-16-31(17-20)22-10-9-21(24(26)33)25(29-22)28-19-7-5-18(6-8-19)11-15-30-13-3-4-14-30/h2,5-10,20H,1,3-4,11-17H2,(H2,26,33)(H,27,32)(H,28,29)/t20-/m0/s1
InChIKeyAPJMAQHTUILKLX-FQEVSTJZSA-N
MW448.57 g/mol
LogP2.44
Rot. Bonds9

About 6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide

6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide (PubChem CID 118038619) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
PubChem CID118038619
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)C1
InChIInChI=1S/C25H32N6O2/c1-2-23(32)27-20-12-16-31(17-20)22-10-9-21(24(26)33)25(29-22)28-19-7-5-18(6-8-19)11-15-30-13-3-4-14-30/h2,5-10,20H,1,3-4,11-17H2,(H2,26,33)(H,27,32)(H,28,29)/t20-/m0/s1
InChIKeyAPJMAQHTUILKLX-FQEVSTJZSA-N
XLogP2.44
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide
CID 69284028
N,N-dimethyl-2-[3-[4-(2-propylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10764021
6-((1R,2S)-2-Aminocyclohexylamino)-7-fluoro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53252274
6-((S)-7-Acryloylamino-5-aza-spiro[2.4]hept-5-yl)-2-[4-(2-pyrrolidin-1-yl-ethyl)-phenylamino]-nicotinamide
CID 118038240
6-(4-Acryloyl-piperazin-1-yl)-2-[4-(2-pyrrolidin-1-yl-ethyl)-phenylamino]-nicotinamide
CID 118038376
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(4,4-difluoro-piperidin-1-yl)-phenylamino]-nicotinamide
CID 118038416
N-methyl-N-[(3S)-1-[6-(2-methylbutan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
CID 146637370
Nevirapin 2,4-Disubstituted deriv. 12a
CID 464562
2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 137349435
N,N-dimethyl-2-[3-[4-(4-methyl-2-pyrrol-1-ylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10813278
N,N-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10833725
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 145981275

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
The IUPAC name of 6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide (CID 118038619) is 6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide is C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)C1.
What is the InChIKey of 6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
The InChIKey is APJMAQHTUILKLX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-2-23(32)27-20-12-16-31(17-20)22-10-9-21(24(26)33)25(29-22)28-19-7-5-18(6-8-19)11-15-30-13-3-4-14-30/h2,5-10,20H,1,3-4,11-17H2,(H2,26,33)(H,27,32)(H,28,29)/t20-/m0/s1.
What are the key properties of 6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 118038619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).