N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide

C32H34N8O3S2 — CID 175744170

About N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide

N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide (PubChem CID 175744170) has the molecular formula C32H34N8O3S2 and a molecular weight of 642.81 g/mol. Its IUPAC name is N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide
• PubChem CID: 175744170
• Molecular Formula: C32H34N8O3S2
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.22
• IUPAC Name: N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)N(S(=O)(=O)Cc3ccccc3)CCC4NC(=O)c3cnc(C(C)(C)C)s3)n2)cn1
• InChI: InChI=1S/C32H34N8O3S2/c1-32(2,3)30-34-18-28(44-30)29(41)37-26-13-15-40(45(42,43)20-21-8-6-5-7-9-21)27-16-22(10-11-24(26)27)25-12-14-33-31(38-25)36-23-17-35-39(4)19-23/h5-12,14,16-19,26H,13,15,20H2,1-4H3,(H,37,41)(H,33,36,38)
• InChIKey: AKXOFUCEVNTAAX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide (CID 175744170) is N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)N(S(=O)(=O)Cc3ccccc3)CCC4NC(=O)c3cnc(C(C)(C)C)s3)n2)cn1.

What is the InChIKey of N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide?

The InChIKey is AKXOFUCEVNTAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O3S2/c1-32(2,3)30-34-18-28(44-30)29(41)37-26-13-15-40(45(42,43)20-21-8-6-5-7-9-21)27-16-22(10-11-24(26)27)25-12-14-33-31(38-25)36-23-17-35-39(4)19-23/h5-12,14,16-19,26H,13,15,20H2,1-4H3,(H,37,41)(H,33,36,38).

What are the key properties of N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide?

N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide has a molecular weight of 642.81 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 175744170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).