[4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone

C34H42N6O3S2 — CID 177373307

About [4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone

[4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 177373307) has the molecular formula C34H42N6O3S2 and a molecular weight of 646.88 g/mol. Its IUPAC name is [4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: [4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone
• PubChem CID: 177373307
• Molecular Formula: C34H42N6O3S2
• Molecular Weight: 646.88 g/mol
• Exact Mass: 646.28
• IUPAC Name: [4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone
• SMILES: O=C(c1cc(NC2CCN(C(=O)c3cccs3)CC2)nc(SC2CCCC2)n1)N1CC[C@@H](N2CCc3ccccc3C2)[C@H](O)C1
• InChI: InChI=1S/C34H42N6O3S2/c41-29-22-40(18-14-28(29)39-15-11-23-6-1-2-7-24(23)21-39)32(42)27-20-31(37-34(36-27)45-26-8-3-4-9-26)35-25-12-16-38(17-13-25)33(43)30-10-5-19-44-30/h1-2,5-7,10,19-20,25-26,28-29,41H,3-4,8-9,11-18,21-22H2,(H,35,36,37)/t28-,29-/m1/s1
• InChIKey: CMOTYQODMXIEFC-FQLXRVMXSA-N
• XLogP: 4.92
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.88
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone?

The IUPAC name of [4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone (CID 177373307) is [4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone.

What is the SMILES notation for [4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone?

The canonical SMILES for [4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cc(NC2CCN(C(=O)c3cccs3)CC2)nc(SC2CCCC2)n1)N1CC[C@@H](N2CCc3ccccc3C2)[C@H](O)C1.

What is the InChIKey of [4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone?

The InChIKey is CMOTYQODMXIEFC-FQLXRVMXSA-N. The full InChI is InChI=1S/C34H42N6O3S2/c41-29-22-40(18-14-28(29)39-15-11-23-6-1-2-7-24(23)21-39)32(42)27-20-31(37-34(36-27)45-26-8-3-4-9-26)35-25-12-16-38(17-13-25)33(43)30-10-5-19-44-30/h1-2,5-7,10,19-20,25-26,28-29,41H,3-4,8-9,11-18,21-22H2,(H,35,36,37)/t28-,29-/m1/s1.

What are the key properties of [4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone?

[4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 646.88 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-cyclopentylsulfanyl-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 177373307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).