3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C30H31N7 — CID 171495303

IUPAC3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESCC1CN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C[C@H](C)N1
InChIInChI=1S/C30H31N7/c1-20-17-36(18-21(2)33-20)19-22-10-12-24(13-11-22)37-29(25-9-6-16-32-28(25)31)35-27-15-14-26(34-30(27)37)23-7-4-3-5-8-23/h3-16,20-21,33H,17-19H2,1-2H3,(H2,31,32)/t20-,21?/m0/s1
InChIKeySXQCHQQKVUYOBL-BGERDNNASA-N
MW489.63 g/mol
LogP4.91
Rot. Bonds5

About 3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 171495303) has the molecular formula C30H31N7 and a molecular weight of 489.63 g/mol. Its IUPAC name is 3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
PubChem CID171495303
Molecular FormulaC30H31N7
Molecular Weight489.63 g/mol
Exact Mass489.26
IUPAC Name3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESCC1CN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C[C@H](C)N1
InChIInChI=1S/C30H31N7/c1-20-17-36(18-21(2)33-20)19-22-10-12-24(13-11-22)37-29(25-9-6-16-32-28(25)31)35-27-15-14-26(34-30(27)37)23-7-4-3-5-8-23/h3-16,20-21,33H,17-19H2,1-2H3,(H2,31,32)/t20-,21?/m0/s1
InChIKeySXQCHQQKVUYOBL-BGERDNNASA-N
XLogP4.91
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(3-aminoazetidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171068885
cyanamide;3-[5-phenyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171625744
ethane;3-[3-(4-ethylphenyl)-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171102945
4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane
CID 171625663
[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 169175454
1-[(3aS,6aR)-2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-yn-1-one
CID 171563264
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
3-[3-[4-(chloromethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene
CID 171103414
3-[3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 174252226
2-[(2S,6S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-dimethylpiperazin-1-yl]pyrimidine-4-carbonitrile
CID 171495062
3-[3-[4-(2,7-diazaspiro[3.4]octan-2-ylmethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171068875

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 171495303) is 3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is CC1CN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C[C@H](C)N1.
What is the InChIKey of 3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The InChIKey is SXQCHQQKVUYOBL-BGERDNNASA-N. The full InChI is InChI=1S/C30H31N7/c1-20-17-36(18-21(2)33-20)19-22-10-12-24(13-11-22)37-29(25-9-6-16-32-28(25)31)35-27-15-14-26(34-30(27)37)23-7-4-3-5-8-23/h3-16,20-21,33H,17-19H2,1-2H3,(H2,31,32)/t20-,21?/m0/s1.
What are the key properties of 3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 489.63 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 171495303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).