ethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C33H39N7 — CID 171103491

IUPACethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESCC.CNCCC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C1
InChIInChI=1S/C31H33N7.C2H6/c1-33-18-15-23-16-19-37(21-23)20-22-9-11-25(12-10-22)38-30(26-8-5-17-34-29(26)32)36-28-14-13-27(35-31(28)38)24-6-3-2-4-7-24;1-2/h2-14,17,23,33H,15-16,18-21H2,1H3,(H2,32,34);1-2H3
InChIKeyVGWAFJFWEUQKDZ-UHFFFAOYSA-N
MW533.72 g/mol
LogP6.19
Rot. Bonds8

About ethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

ethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 171103491) has the molecular formula C33H39N7 and a molecular weight of 533.72 g/mol. Its IUPAC name is ethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Nameethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
PubChem CID171103491
Molecular FormulaC33H39N7
Molecular Weight533.72 g/mol
Exact Mass533.33
IUPAC Nameethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESCC.CNCCC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C1
InChIInChI=1S/C31H33N7.C2H6/c1-33-18-15-23-16-19-37(21-23)20-22-9-11-25(12-10-22)38-30(26-8-5-17-34-29(26)32)36-28-14-13-27(35-31(28)38)24-6-3-2-4-7-24;1-2/h2-14,17,23,33H,15-16,18-21H2,1H3,(H2,32,34);1-2H3
InChIKeyVGWAFJFWEUQKDZ-UHFFFAOYSA-N
XLogP6.19
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 56.19
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
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-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495303
4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane
CID 171625663
[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-3-yl]cyanamide
CID 171625759
3-[3-[4-[(4-aminopiperidin-1-yl)-dideuteriomethyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride
CID 171494482
3-[[(3S)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]-methylamino]-4-methoxycyclobut-3-ene-1,2-dione
CID 171068919
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
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
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

Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The IUPAC name of 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) is ethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.
What is the SMILES notation for ethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The canonical SMILES for ethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is CC.CNCCC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C1.
What is the InChIKey of ethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The InChIKey is VGWAFJFWEUQKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7.C2H6/c1-33-18-15-23-16-19-37(21-23)20-22-9-11-25(12-10-22)38-30(26-8-5-17-34-29(26)32)36-28-14-13-27(35-31(28)38)24-6-3-2-4-7-24;1-2/h2-14,17,23,33H,15-16,18-21H2,1H3,(H2,32,34);1-2H3.
What are the key properties of ethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
ethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 533.72 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-[4-[[3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 171103491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).