[(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone

C35H44N6O4 — CID 177373356

About [(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone

[(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 177373356) has the molecular formula C35H44N6O4 and a molecular weight of 612.78 g/mol. Its IUPAC name is [(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone
• PubChem CID: 177373356
• Molecular Formula: C35H44N6O4
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.34
• IUPAC Name: [(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone
• SMILES: CCC(CC)Oc1nc(N[C@@H]2CCN(C(=O)c3ccccc3)C2)cc(C(=O)N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)n1
• InChI: InChI=1S/C35H44N6O4/c1-3-28(4-2)45-35-37-29(20-32(38-35)36-27-15-18-40(22-27)33(43)25-11-6-5-7-12-25)34(44)41-19-16-30(31(42)23-41)39-17-14-24-10-8-9-13-26(24)21-39/h5-13,20,27-28,30-31,42H,3-4,14-19,21-23H2,1-2H3,(H,36,37,38)/t27-,30-,31-/m1/s1
• InChIKey: AHURTQZLEFMFQJ-VEIFUORISA-N
• XLogP: 4.00
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone?

The IUPAC name of [(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone (CID 177373356) is [(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone.

What is the SMILES notation for [(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone?

The canonical SMILES for [(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone is CCC(CC)Oc1nc(N[C@@H]2CCN(C(=O)c3ccccc3)C2)cc(C(=O)N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)n1.

What is the InChIKey of [(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone?

The InChIKey is AHURTQZLEFMFQJ-VEIFUORISA-N. The full InChI is InChI=1S/C35H44N6O4/c1-3-28(4-2)45-35-37-29(20-32(38-35)36-27-15-18-40(22-27)33(43)25-11-6-5-7-12-25)34(44)41-19-16-30(31(42)23-41)39-17-14-24-10-8-9-13-26(24)21-39/h5-13,20,27-28,30-31,42H,3-4,14-19,21-23H2,1-2H3,(H,36,37,38)/t27-,30-,31-/m1/s1.

What are the key properties of [(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone?

[(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 612.78 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 177373356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).