N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide

C26H29N5O4S — CID 177373224

About N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide

N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide (PubChem CID 177373224) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide
• PubChem CID: 177373224
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cc(C(=O)N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C26H29N5O4S/c1-36(34,35)29-24-15-21(27-25(28-24)19-8-3-2-4-9-19)26(33)31-14-12-22(23(32)17-31)30-13-11-18-7-5-6-10-20(18)16-30/h2-10,15,22-23,32H,11-14,16-17H2,1H3,(H,27,28,29)/t22-,23-/m1/s1
• InChIKey: YATULOPRJXKJNI-DHIUTWEWSA-N
• XLogP: 2.15
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide?

The IUPAC name of N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide (CID 177373224) is N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide?

The canonical SMILES for N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide is CS(=O)(=O)Nc1cc(C(=O)N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)nc(-c2ccccc2)n1.

What is the InChIKey of N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide?

The InChIKey is YATULOPRJXKJNI-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-36(34,35)29-24-15-21(27-25(28-24)19-8-3-2-4-9-19)26(33)31-14-12-22(23(32)17-31)30-13-11-18-7-5-6-10-20(18)16-30/h2-10,15,22-23,32H,11-14,16-17H2,1H3,(H,27,28,29)/t22-,23-/m1/s1.

What are the key properties of N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide?

N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide has a molecular weight of 507.62 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide is sourced from PubChem (CID 177373224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).