N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

C28H28N10O — CID 127049306

IUPACN-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3cnccc32)c1
InChIInChI=1S/C28H28N10O/c1-3-25(39)33-19-5-4-6-21(13-19)38-24-7-10-30-15-23(24)35-28(38)26-27(29)31-16-22(34-26)18-14-32-37(17-18)20-8-11-36(2)12-9-20/h3-7,10,13-17,20H,1,8-9,11-12H2,2H3,(H2,29,31)(H,33,39)
InChIKeyPQXSTBFGBGZRFG-UHFFFAOYSA-N
MW520.60 g/mol
LogP3.71
Rot. Bonds6

About N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 127049306) has the molecular formula C28H28N10O and a molecular weight of 520.60 g/mol. Its IUPAC name is N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
PubChem CID127049306
Molecular FormulaC28H28N10O
Molecular Weight520.60 g/mol
Exact Mass520.24
IUPAC NameN-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3cnccc32)c1
InChIInChI=1S/C28H28N10O/c1-3-25(39)33-19-5-4-6-21(13-19)38-24-7-10-30-15-23(24)35-28(38)26-27(29)31-16-22(34-26)18-14-32-37(17-18)20-8-11-36(2)12-9-20/h3-7,10,13-17,20H,1,8-9,11-12H2,2H3,(H2,29,31)(H,33,39)
InChIKeyPQXSTBFGBGZRFG-UHFFFAOYSA-N
XLogP3.71
TPSA132.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 127049306) is N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3cnccc32)c1.
What is the InChIKey of N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is PQXSTBFGBGZRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N10O/c1-3-25(39)33-19-5-4-6-21(13-19)38-24-7-10-30-15-23(24)35-28(38)26-27(29)31-16-22(34-26)18-14-32-37(17-18)20-8-11-36(2)12-9-20/h3-7,10,13-17,20H,1,8-9,11-12H2,2H3,(H2,29,31)(H,33,39).
What are the key properties of N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 520.60 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 127049306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).