(3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide

C25H28N8O2 — CID 174163276

IUPAC(3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@H](C(=O)Nc2ccc(N(N)/C=C(\N)c3cccc(-c4ccn[nH]4)n3)cc2)C1
InChIInChI=1S/C25H28N8O2/c1-2-24(34)32-14-4-5-17(15-32)25(35)29-18-8-10-19(11-9-18)33(27)16-20(26)21-6-3-7-22(30-21)23-12-13-28-31-23/h2-3,6-13,16-17H,1,4-5,14-15,26-27H2,(H,28,31)(H,29,35)/b20-16-/t17-/m0/s1
InChIKeyXVVUGOBAJHLZNR-IMGOXIFKSA-N
MW472.55 g/mol
LogP2.47
Rot. Bonds7

About (3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide

(3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 174163276) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is (3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID174163276
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name(3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@H](C(=O)Nc2ccc(N(N)/C=C(\N)c3cccc(-c4ccn[nH]4)n3)cc2)C1
InChIInChI=1S/C25H28N8O2/c1-2-24(34)32-14-4-5-17(15-32)25(35)29-18-8-10-19(11-9-18)33(27)16-20(26)21-6-3-7-22(30-21)23-12-13-28-31-23/h2-3,6-13,16-17H,1,4-5,14-15,26-27H2,(H,28,31)(H,29,35)/b20-16-/t17-/m0/s1
InChIKeyXVVUGOBAJHLZNR-IMGOXIFKSA-N
XLogP2.47
TPSA146.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide with MolForge

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Related Compounds

N-[5-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 166761161
N-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 142361941
N-[3-[4-(1-prop-2-enoylpiperidin-3-yl)triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 134557540
N-[3-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 134557557
N-(4-carbamoylphenyl)-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;N-cyclohexylprop-2-enamide
CID 142361942
N-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 174163267
(3R)-1-prop-2-enoyl-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]piperidine-3-carboxamide
CID 167799793
1-(2-imidazol-1-ylacetyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
CID 72847310
2-[3-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxamide
CID 72911802
(3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889920
N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411311
N-(2-oxo-1H-quinolin-8-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 167809419

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide (CID 174163276) is (3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCC[C@H](C(=O)Nc2ccc(N(N)/C=C(\N)c3cccc(-c4ccn[nH]4)n3)cc2)C1.
What is the InChIKey of (3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is XVVUGOBAJHLZNR-IMGOXIFKSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-2-24(34)32-14-4-5-17(15-32)25(35)29-18-8-10-19(11-9-18)33(27)16-20(26)21-6-3-7-22(30-21)23-12-13-28-31-23/h2-3,6-13,16-17H,1,4-5,14-15,26-27H2,(H,28,31)(H,29,35)/b20-16-/t17-/m0/s1.
What are the key properties of (3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?
(3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 174163276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).