3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride

C29H30ClN7 — CID 171494482

IUPAC3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride
SMILESCl.[2H]C([2H])(c1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)cc1)N1CCC(N)CC1
InChIInChI=1S/C29H29N7.ClH/c30-22-14-17-35(18-15-22)19-20-8-10-23(11-9-20)36-28(24-7-4-16-32-27(24)31)34-26-13-12-25(33-29(26)36)21-5-2-1-3-6-21;/h1-13,16,22H,14-15,17-19,30H2,(H2,31,32);1H/i19D2;
InChIKeyOCNQJBSZBPWPBB-WTPXYHQESA-N
MW514.07 g/mol
LogP5.08
Rot. Bonds5

About 3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride

3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride (PubChem CID 171494482) has the molecular formula C29H30ClN7 and a molecular weight of 514.07 g/mol. Its IUPAC name is 3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride.

Molecular Properties

Compound Name3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride
PubChem CID171494482
Molecular FormulaC29H30ClN7
Molecular Weight514.07 g/mol
Exact Mass513.24
IUPAC Name3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride
SMILESCl.[2H]C([2H])(c1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)cc1)N1CCC(N)CC1
InChIInChI=1S/C29H29N7.ClH/c30-22-14-17-35(18-15-22)19-20-8-10-23(11-9-20)36-28(24-7-4-16-32-27(24)31)34-26-13-12-25(33-29(26)36)21-5-2-1-3-6-21;/h1-13,16,22H,14-15,17-19,30H2,(H2,31,32);1H/i19D2;
InChIKeyOCNQJBSZBPWPBB-WTPXYHQESA-N
XLogP5.08
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171068885
[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 169175454
ethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171103491
ethane;3-[3-(4-ethylphenyl)-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171102945
3-[3-[4-(chloromethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene
CID 171103414
3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495303
cyanamide;3-[5-phenyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171625744
3-[3-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495429
3-[3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-methylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
CID 171563228
1-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2H-pyrrol-5-one
CID 171563343
ethane;3-[3-(4-methylphenyl)-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171068731
1-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2,3-dihydropyridin-6-one
CID 171563522

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride?
The IUPAC name of 3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride (CID 171494482) is 3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride.
What is the SMILES notation for 3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride?
The canonical SMILES for 3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride is Cl.[2H]C([2H])(c1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)cc1)N1CCC(N)CC1.
What is the InChIKey of 3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride?
The InChIKey is OCNQJBSZBPWPBB-WTPXYHQESA-N. The full InChI is InChI=1S/C29H29N7.ClH/c30-22-14-17-35(18-15-22)19-20-8-10-23(11-9-20)36-28(24-7-4-16-32-27(24)31)34-26-13-12-25(33-29(26)36)21-5-2-1-3-6-21;/h1-13,16,22H,14-15,17-19,30H2,(H2,31,32);1H/i19D2;.
What are the key properties of 3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride?
3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride has a molecular weight of 514.07 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride is sourced from PubChem (CID 171494482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).