2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide

C25H27ClN6O2S — CID 122484969

IUPAC2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide
SMILESCN1CCC(Nc2c(Cl)cnc3nc(-c4ccc(OCC(=O)NCc5cccs5)cc4)[nH]c23)CC1
InChIInChI=1S/C25H27ClN6O2S/c1-32-10-8-17(9-11-32)29-22-20(26)14-28-25-23(22)30-24(31-25)16-4-6-18(7-5-16)34-15-21(33)27-13-19-3-2-12-35-19/h2-7,12,14,17H,8-11,13,15H2,1H3,(H,27,33)(H2,28,29,30,31)
InChIKeyJJZQZJMEVISNGT-UHFFFAOYSA-N
MW511.05 g/mol
LogP4.54
Rot. Bonds8

About 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide

2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 122484969) has the molecular formula C25H27ClN6O2S and a molecular weight of 511.05 g/mol. Its IUPAC name is 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID122484969
Molecular FormulaC25H27ClN6O2S
Molecular Weight511.05 g/mol
Exact Mass510.16
IUPAC Name2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide
SMILESCN1CCC(Nc2c(Cl)cnc3nc(-c4ccc(OCC(=O)NCc5cccs5)cc4)[nH]c23)CC1
InChIInChI=1S/C25H27ClN6O2S/c1-32-10-8-17(9-11-32)29-22-20(26)14-28-25-23(22)30-24(31-25)16-4-6-18(7-5-16)34-15-21(33)27-13-19-3-2-12-35-19/h2-7,12,14,17H,8-11,13,15H2,1H3,(H,27,33)(H2,28,29,30,31)
InChIKeyJJZQZJMEVISNGT-UHFFFAOYSA-N
XLogP4.54
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.05
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide (CID 122484969) is 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide is CN1CCC(Nc2c(Cl)cnc3nc(-c4ccc(OCC(=O)NCc5cccs5)cc4)[nH]c23)CC1.
What is the InChIKey of 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is JJZQZJMEVISNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2S/c1-32-10-8-17(9-11-32)29-22-20(26)14-28-25-23(22)30-24(31-25)16-4-6-18(7-5-16)34-15-21(33)27-13-19-3-2-12-35-19/h2-7,12,14,17H,8-11,13,15H2,1H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide?
2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 511.05 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 122484969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).