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

IUPAC4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESCO[C@@H]1CCN(Cc2ccc(C#Cc3ccc(C(CNCC(C)Cl)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1
InChIInChI=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
InChIKeyDXKRBBNILWVTJT-ZSPKOWADSA-N
MW535.09 g/mol
LogP3.64
Rot. Bonds10

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 Name4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID146497596
Molecular FormulaC30H35ClN4O3
Molecular Weight535.09 g/mol
Exact Mass534.24
IUPAC Name4-[3-(2-chloropropylamino)-2-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESCO[C@@H]1CCN(Cc2ccc(C#Cc3ccc(C(CNCC(C)Cl)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1
InChIInChI=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
InChIKeyDXKRBBNILWVTJT-ZSPKOWADSA-N
XLogP3.64
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).