N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane

C32H36N8O — CID 171494002

IUPACN-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane
SMILESCC.CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCNCC5)cc4)c3n2)c1
InChIInChI=1S/C30H30N8O.C2H6/c1-20(39)34-23-5-2-4-22(18-23)26-11-12-27-30(35-26)38(29(36-27)25-6-3-13-33-28(25)31)24-9-7-21(8-10-24)19-37-16-14-32-15-17-37;1-2/h2-13,18,32H,14-17,19H2,1H3,(H2,31,33)(H,34,39);1-2H3
InChIKeyMIHHEYYSFQLBBR-UHFFFAOYSA-N
MW548.70 g/mol
LogP5.12
Rot. Bonds6

About N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane

N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane (PubChem CID 171494002) has the molecular formula C32H36N8O and a molecular weight of 548.70 g/mol. Its IUPAC name is N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane.

Molecular Properties

Compound NameN-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane
PubChem CID171494002
Molecular FormulaC32H36N8O
Molecular Weight548.70 g/mol
Exact Mass548.30
IUPAC NameN-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane
SMILESCC.CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCNCC5)cc4)c3n2)c1
InChIInChI=1S/C30H30N8O.C2H6/c1-20(39)34-23-5-2-4-22(18-23)26-11-12-27-30(35-26)38(29(36-27)25-6-3-13-33-28(25)31)24-9-7-21(8-10-24)19-37-16-14-32-15-17-37;1-2/h2-13,18,32H,14-17,19H2,1H3,(H2,31,33)(H,34,39);1-2H3
InChIKeyMIHHEYYSFQLBBR-UHFFFAOYSA-N
XLogP5.12
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[4-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]piperazin-1-yl]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide
CID 171496452
5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane
CID 171495365
5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1-methylpyridin-2-one
CID 171103460
3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495198
3-[3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171069116
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(prop-1-en-2-ylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
CID 171496405
2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane
CID 171103434
2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide
CID 123696664
3-[3-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495429
3-[5-cyclohexa-1,5-dien-1-yl-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171068847
3-[3-[4-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
CID 171494981
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane?
The IUPAC name of N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane (CID 171494002) is N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane.
What is the SMILES notation for N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane?
The canonical SMILES for N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane is CC.CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCNCC5)cc4)c3n2)c1.
What is the InChIKey of N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane?
The InChIKey is MIHHEYYSFQLBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O.C2H6/c1-20(39)34-23-5-2-4-22(18-23)26-11-12-27-30(35-26)38(29(36-27)25-6-3-13-33-28(25)31)24-9-7-21(8-10-24)19-37-16-14-32-15-17-37;1-2/h2-13,18,32H,14-17,19H2,1H3,(H2,31,33)(H,34,39);1-2H3.
What are the key properties of N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane?
N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane has a molecular weight of 548.70 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]acetamide;ethane is sourced from PubChem (CID 171494002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).