N-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide

C27H26ClN5O2 — CID 71626485

IUPACN-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2c(Cl)cnc3nc(-c4ccc(CN5CCCCC5)cc4)[nH]c23)c1
InChIInChI=1S/C27H26ClN5O2/c1-2-23(34)30-20-7-6-8-21(15-20)35-25-22(28)16-29-27-24(25)31-26(32-27)19-11-9-18(10-12-19)17-33-13-4-3-5-14-33/h2,6-12,15-16H,1,3-5,13-14,17H2,(H,30,34)(H,29,31,32)
InChIKeyCNBLTNYIXNTCJW-UHFFFAOYSA-N
MW487.99 g/mol
LogP6.18
Rot. Bonds7

About N-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide

N-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide (PubChem CID 71626485) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is N-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide
PubChem CID71626485
Molecular FormulaC27H26ClN5O2
Molecular Weight487.99 g/mol
Exact Mass487.18
IUPAC NameN-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2c(Cl)cnc3nc(-c4ccc(CN5CCCCC5)cc4)[nH]c23)c1
InChIInChI=1S/C27H26ClN5O2/c1-2-23(34)30-20-7-6-8-21(15-20)35-25-22(28)16-29-27-24(25)31-26(32-27)19-11-9-18(10-12-19)17-33-13-4-3-5-14-33/h2,6-12,15-16H,1,3-5,13-14,17H2,(H,30,34)(H,29,31,32)
InChIKeyCNBLTNYIXNTCJW-UHFFFAOYSA-N
XLogP6.18
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[6-chloro-2-[4-(diethylaminomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide
CID 71626484
N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410469
N-[3-[[7-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641617
N-[3-[[6-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410479
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410466
N-[3-[[7-[4-(aminomethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641812
N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 137146855
N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410514
N-[3-(piperidin-1-ylmethyl)phenyl]-3-pyrazin-2-ylprop-2-enamide
CID 71889315
N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide
CID 122446610
N-[3-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336221

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide (CID 71626485) is N-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2c(Cl)cnc3nc(-c4ccc(CN5CCCCC5)cc4)[nH]c23)c1.
What is the InChIKey of N-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is CNBLTNYIXNTCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O2/c1-2-23(34)30-20-7-6-8-21(15-20)35-25-22(28)16-29-27-24(25)31-26(32-27)19-11-9-18(10-12-19)17-33-13-4-3-5-14-33/h2,6-12,15-16H,1,3-5,13-14,17H2,(H,30,34)(H,29,31,32).
What are the key properties of N-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 487.99 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-chloro-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 71626485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).