4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one

C30H35ClN4O3 — CID 146497596

About 4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one

4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146497596) has the molecular formula C30H35ClN4O3 and a molecular weight of 535.09 g/mol. Its IUPAC name is 4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 146497596
• Molecular Formula: C30H35ClN4O3
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.24
• IUPAC Name: 4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• SMILES: CO[C@@H]1CCN(Cc2ccc(C#Cc3ccc(C(CNCC(C)Cl)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1
• InChI: InChI=1S/C30H35ClN4O3/c1-21(31)16-32-17-26(15-28-29(36)30(37)34-20-33-28)25-11-9-23(10-12-25)4-3-22-5-7-24(8-6-22)18-35-14-13-27(19-35)38-2/h5-12,20-21,26-27,32,36H,13-19H2,1-2H3,(H,33,34,37)/t21?,26?,27-/m1/s1
• InChIKey: DXKRBBNILWVTJT-ZSPKOWADSA-N
• XLogP: 3.64
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The IUPAC name of 4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146497596) is 4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The canonical SMILES for 4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is CO[C@@H]1CCN(Cc2ccc(C#Cc3ccc(C(CNCC(C)Cl)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1.

What is the InChIKey of 4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The InChIKey is DXKRBBNILWVTJT-ZSPKOWADSA-N. The full InChI is InChI=1S/C30H35ClN4O3/c1-21(31)16-32-17-26(15-28-29(36)30(37)34-20-33-28)25-11-9-23(10-12-25)4-3-22-5-7-24(8-6-22)18-35-14-13-27(19-35)38-2/h5-12,20-21,26-27,32,36H,13-19H2,1-2H3,(H,33,34,37)/t21?,26?,27-/m1/s1.

What are the key properties of 4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 535.09 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146497596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).