N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide

C27H29N7O — CID 171563459

IUPACN-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(C)nc43)cc2)CC1
InChIInChI=1S/C27H29N7O/c1-3-24(35)31-20-12-15-33(16-13-20)17-19-7-9-21(10-8-19)34-26(22-5-4-14-29-25(22)28)32-23-11-6-18(2)30-27(23)34/h3-11,14,20H,1,12-13,15-17H2,2H3,(H2,28,29)(H,31,35)
InChIKeyXEZRPIJCSGLEFW-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.64
Rot. Bonds6

About N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide

N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide (PubChem CID 171563459) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide
PubChem CID171563459
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC NameN-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(C)nc43)cc2)CC1
InChIInChI=1S/C27H29N7O/c1-3-24(35)31-20-12-15-33(16-13-20)17-19-7-9-21(10-8-19)34-26(22-5-4-14-29-25(22)28)32-23-11-6-18(2)30-27(23)34/h3-11,14,20H,1,12-13,15-17H2,2H3,(H2,28,29)(H,31,35)
InChIKeyXEZRPIJCSGLEFW-UHFFFAOYSA-N
XLogP3.64
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide
CID 171563540
3-[3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-methylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
CID 171563228
(E)-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-methoxyprop-2-enamide
CID 171563146
N-[1-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]prop-2-enamide
CID 171563252
tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate
CID 171495856
N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide
CID 177316769
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 171494026
3-[5-cyclohexyl-3-[4-[[4-(ethenylamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
CID 171563366
tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-4-yl]carbamate
CID 171103401
N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-formyl-2-hydroxybenzamide;ethane
CID 171103485
5-N-[1-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-1,3-benzothiazole-2,5-dicarboxamide
CID 171496359
1-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 171563380

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide (CID 171563459) is N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(C)nc43)cc2)CC1.
What is the InChIKey of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is XEZRPIJCSGLEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-3-24(35)31-20-12-15-33(16-13-20)17-19-7-9-21(10-8-19)34-26(22-5-4-14-29-25(22)28)32-23-11-6-18(2)30-27(23)34/h3-11,14,20H,1,12-13,15-17H2,2H3,(H2,28,29)(H,31,35).
What are the key properties of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide?
N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 467.58 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 171563459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).