N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide

C31H31N7O2S — CID 171563275

IUPACN-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)N[C@@H]1CCCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C1
InChIInChI=1S/C31H31N7O2S/c1-2-41(39,40)36-24-10-7-19-37(21-24)20-22-12-14-25(15-13-22)38-30(26-11-6-18-33-29(26)32)35-28-17-16-27(34-31(28)38)23-8-4-3-5-9-23/h2-6,8-9,11-18,24,36H,1,7,10,19-21H2,(H2,32,33)/t24-/m1/s1
InChIKeyUETPREPOIGCXAE-XMMPIXPASA-N
MW565.70 g/mol
LogP4.76
Rot. Bonds8

About N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide

N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide (PubChem CID 171563275) has the molecular formula C31H31N7O2S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide
PubChem CID171563275
Molecular FormulaC31H31N7O2S
Molecular Weight565.70 g/mol
Exact Mass565.23
IUPAC NameN-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)N[C@@H]1CCCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C1
InChIInChI=1S/C31H31N7O2S/c1-2-41(39,40)36-24-10-7-19-37(21-24)20-22-12-14-25(15-13-22)38-30(26-11-6-18-33-29(26)32)35-28-17-16-27(34-31(28)38)23-8-4-3-5-9-23/h2-6,8-9,11-18,24,36H,1,7,10,19-21H2,(H2,32,33)/t24-/m1/s1
InChIKeyUETPREPOIGCXAE-XMMPIXPASA-N
XLogP4.76
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide with MolForge

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Related Compounds

[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide
CID 171625759
3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione
CID 171068988
[(3S)-1-[[4-[2-[2-amino-6-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[(3S)-3-(cyanoamino)piperidin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]-3-pyridinyl]-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]cyanamide
CID 171625650
3-[3-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171068885
3-[3-[4-[(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171563344
N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]-4-formyl-3-hydroxybenzamide
CID 171103411
cyanamide;3-[5-phenyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171625744
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
3-[3-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495429
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
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
3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495303

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide?
The IUPAC name of N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide (CID 171563275) is N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide?
The canonical SMILES for N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide is C=CS(=O)(=O)N[C@@H]1CCCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C1.
What is the InChIKey of N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide?
The InChIKey is UETPREPOIGCXAE-XMMPIXPASA-N. The full InChI is InChI=1S/C31H31N7O2S/c1-2-41(39,40)36-24-10-7-19-37(21-24)20-22-12-14-25(15-13-22)38-30(26-11-6-18-33-29(26)32)35-28-17-16-27(34-31(28)38)23-8-4-3-5-9-23/h2-6,8-9,11-18,24,36H,1,7,10,19-21H2,(H2,32,33)/t24-/m1/s1.
What are the key properties of N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide?
N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide has a molecular weight of 565.70 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 171563275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).