6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide

C27H34N6O2 — CID 118038240

IUPAC6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@@H]1CN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)CC12CC2
InChIInChI=1S/C27H34N6O2/c1-2-24(34)30-22-17-33(18-27(22)12-13-27)23-10-9-21(25(28)35)26(31-23)29-20-7-5-19(6-8-20)11-16-32-14-3-4-15-32/h2,5-10,22H,1,3-4,11-18H2,(H2,28,35)(H,29,31)(H,30,34)/t22-/m1/s1
InChIKeyQHTCBKSTMRXBEA-JOCHJYFZSA-N
MW474.61 g/mol
LogP2.83
Rot. Bonds9

About 6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide

6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide (PubChem CID 118038240) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
PubChem CID118038240
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@@H]1CN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)CC12CC2
InChIInChI=1S/C27H34N6O2/c1-2-24(34)30-22-17-33(18-27(22)12-13-27)23-10-9-21(25(28)35)26(31-23)29-20-7-5-19(6-8-20)11-16-32-14-3-4-15-32/h2,5-10,22H,1,3-4,11-18H2,(H2,28,35)(H,29,31)(H,30,34)/t22-/m1/s1
InChIKeyQHTCBKSTMRXBEA-JOCHJYFZSA-N
XLogP2.83
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.83
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-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
CID 118038731
2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
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6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide
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N-[4-(2-piperidin-1-ylethyl)phenyl]formamide
CID 168653068
N-[4-(2-pyrrolidin-1-ylethyl)phenyl]acetamide
CID 60575256
(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid
CID 158817360
6-(3-benzamidopiperidin-1-yl)-2-(4-piperazin-1-ylanilino)pyridine-3-carboxamide
CID 66832621
2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide
CID 86663701
4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide
CID 143999875
6-(1-prop-2-enoylpiperidin-4-yl)-2-(pyridin-3-ylamino)pyridine-3-carboxamide
CID 118043235
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide
CID 57471866
4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide
CID 120939966

Frequently Asked Questions

What is the IUPAC name of 6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
The IUPAC name of 6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide (CID 118038240) is 6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for 6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide is C=CC(=O)N[C@@H]1CN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)CC12CC2.
What is the InChIKey of 6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
The InChIKey is QHTCBKSTMRXBEA-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-2-24(34)30-22-17-33(18-27(22)12-13-27)23-10-9-21(25(28)35)26(31-23)29-20-7-5-19(6-8-20)11-16-32-14-3-4-15-32/h2,5-10,22H,1,3-4,11-18H2,(H2,28,35)(H,29,31)(H,30,34)/t22-/m1/s1.
What are the key properties of 6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 118038240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).