2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide

C31H40ClN7O2S — CID 122485034

About 2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide

2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide (PubChem CID 122485034) has the molecular formula C31H40ClN7O2S and a molecular weight of 610.23 g/mol. Its IUPAC name is 2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide
• PubChem CID: 122485034
• Molecular Formula: C31H40ClN7O2S
• Molecular Weight: 610.23 g/mol
• Exact Mass: 609.27
• IUPAC Name: 2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide
• SMILES: Cc1ccsc1CN1CCC(Nc2c(Cl)cnc3nc(-c4ccc(OCC(=O)NC(C)(C)CN(C)C)cc4)[nH]c23)CC1
• InChI: InChI=1S/C31H40ClN7O2S/c1-20-12-15-42-25(20)17-39-13-10-22(11-14-39)34-27-24(32)16-33-30-28(27)35-29(36-30)21-6-8-23(9-7-21)41-18-26(40)37-31(2,3)19-38(4)5/h6-9,12,15-16,22H,10-11,13-14,17-19H2,1-5H3,(H,37,40)(H2,33,34,35,36)
• InChIKey: GGHODAZPIXFDRU-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.23
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide?

The IUPAC name of 2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide (CID 122485034) is 2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide.

What is the SMILES notation for 2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide?

The canonical SMILES for 2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide is Cc1ccsc1CN1CCC(Nc2c(Cl)cnc3nc(-c4ccc(OCC(=O)NC(C)(C)CN(C)C)cc4)[nH]c23)CC1.

What is the InChIKey of 2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide?

The InChIKey is GGHODAZPIXFDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN7O2S/c1-20-12-15-42-25(20)17-39-13-10-22(11-14-39)34-27-24(32)16-33-30-28(27)35-29(36-30)21-6-8-23(9-7-21)41-18-26(40)37-31(2,3)19-38(4)5/h6-9,12,15-16,22H,10-11,13-14,17-19H2,1-5H3,(H,37,40)(H2,33,34,35,36).

What are the key properties of 2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide?

2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide has a molecular weight of 610.23 g/mol, XLogP of 5.56, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-chloro-7-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide is sourced from PubChem (CID 122485034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).