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

C25H28N8O2 — CID 142361941

IUPACN-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESC=CC(=O)N1CCC(/C(N)=C/N(N)c2cccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)c2)CC1
InChIInChI=1S/C25H28N8O2/c1-2-24(34)32-13-10-17(11-14-32)20(26)16-33(27)19-6-3-5-18(15-19)29-25(35)23-8-4-7-21(30-23)22-9-12-28-31-22/h2-9,12,15-17H,1,10-11,13-14,26-27H2,(H,28,31)(H,29,35)/b20-16-
InChIKeyWRMLIHBQGABILO-SILNSSARSA-N
MW472.55 g/mol
LogP2.63
Rot. Bonds7

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

N-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (PubChem CID 142361941) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
PubChem CID142361941
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC NameN-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESC=CC(=O)N1CCC(/C(N)=C/N(N)c2cccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)c2)CC1
InChIInChI=1S/C25H28N8O2/c1-2-24(34)32-13-10-17(11-14-32)20(26)16-33(27)19-6-3-5-18(15-19)29-25(35)23-8-4-7-21(30-23)22-9-12-28-31-22/h2-9,12,15-17H,1,10-11,13-14,26-27H2,(H,28,31)(H,29,35)/b20-16-
InChIKeyWRMLIHBQGABILO-SILNSSARSA-N
XLogP2.63
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 ≤ 52.63
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The IUPAC name of 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) is N-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is C=CC(=O)N1CCC(/C(N)=C/N(N)c2cccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)c2)CC1.
What is the InChIKey of N-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The InChIKey is WRMLIHBQGABILO-SILNSSARSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-2-24(34)32-13-10-17(11-14-32)20(26)16-33(27)19-6-3-5-18(15-19)29-25(35)23-8-4-7-21(30-23)22-9-12-28-31-22/h2-9,12,15-17H,1,10-11,13-14,26-27H2,(H,28,31)(H,29,35)/b20-16-.
What are the key properties of N-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
N-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 142361941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).