2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide

C24H32ClN5O — CID 57465531

IUPAC2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccnc(N2CCN(C3CCCC3)CC2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN5O/c1-17(2)22(18-7-9-19(25)10-8-18)23(31)27-21-11-12-26-24(28-21)30-15-13-29(14-16-30)20-5-3-4-6-20/h7-12,17,20,22H,3-6,13-16H2,1-2H3,(H,26,27,28,31)
InChIKeyNDQXYFGSSMBJBN-UHFFFAOYSA-N
MW442.01 g/mol
LogP4.57
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide

2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide (PubChem CID 57465531) has the molecular formula C24H32ClN5O and a molecular weight of 442.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide
PubChem CID57465531
Molecular FormulaC24H32ClN5O
Molecular Weight442.01 g/mol
Exact Mass441.23
IUPAC Name2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccnc(N2CCN(C3CCCC3)CC2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN5O/c1-17(2)22(18-7-9-19(25)10-8-18)23(31)27-21-11-12-26-24(28-21)30-15-13-29(14-16-30)20-5-3-4-6-20/h7-12,17,20,22H,3-6,13-16H2,1-2H3,(H,26,27,28,31)
InChIKeyNDQXYFGSSMBJBN-UHFFFAOYSA-N
XLogP4.57
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.01
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide (CID 57465531) is 2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide is CC(C)C(C(=O)Nc1ccnc(N2CCN(C3CCCC3)CC2)n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide?
The InChIKey is NDQXYFGSSMBJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O/c1-17(2)22(18-7-9-19(25)10-8-18)23(31)27-21-11-12-26-24(28-21)30-15-13-29(14-16-30)20-5-3-4-6-20/h7-12,17,20,22H,3-6,13-16H2,1-2H3,(H,26,27,28,31).
What are the key properties of 2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide?
2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide has a molecular weight of 442.01 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]-3-methylbutanamide is sourced from PubChem (CID 57465531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).