(2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile

C26H22ClN7O2 — CID 135895574

IUPAC(2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile
SMILESN#C[C@@H](C(=O)c1nc(N2CCN(Cc3ccccc3)CC2)ncc1Cl)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C26H22ClN7O2/c27-20-15-29-26(34-12-10-33(11-13-34)16-17-6-2-1-3-7-17)31-22(20)23(35)19(14-28)24-30-21-9-5-4-8-18(21)25(36)32-24/h1-9,15,19H,10-13,16H2,(H,30,32,36)/t19-/m0/s1
InChIKeyDNCVPIWRNVPNPR-IBGZPJMESA-N
MW499.96 g/mol
LogP3.18
Rot. Bonds6

About (2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile

(2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile (PubChem CID 135895574) has the molecular formula C26H22ClN7O2 and a molecular weight of 499.96 g/mol. Its IUPAC name is (2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile.

Molecular Properties

Compound Name(2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile
PubChem CID135895574
Molecular FormulaC26H22ClN7O2
Molecular Weight499.96 g/mol
Exact Mass499.15
IUPAC Name(2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile
SMILESN#C[C@@H](C(=O)c1nc(N2CCN(Cc3ccccc3)CC2)ncc1Cl)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C26H22ClN7O2/c27-20-15-29-26(34-12-10-33(11-13-34)16-17-6-2-1-3-7-17)31-22(20)23(35)19(14-28)24-30-21-9-5-4-8-18(21)25(36)32-24/h1-9,15,19H,10-13,16H2,(H,30,32,36)/t19-/m0/s1
InChIKeyDNCVPIWRNVPNPR-IBGZPJMESA-N
XLogP3.18
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile?
The IUPAC name of (2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile (CID 135895574) is (2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile.
What is the SMILES notation for (2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile?
The canonical SMILES for (2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile is N#C[C@@H](C(=O)c1nc(N2CCN(Cc3ccccc3)CC2)ncc1Cl)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile?
The InChIKey is DNCVPIWRNVPNPR-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22ClN7O2/c27-20-15-29-26(34-12-10-33(11-13-34)16-17-6-2-1-3-7-17)31-22(20)23(35)19(14-28)24-30-21-9-5-4-8-18(21)25(36)32-24/h1-9,15,19H,10-13,16H2,(H,30,32,36)/t19-/m0/s1.
What are the key properties of (2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile?
(2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile has a molecular weight of 499.96 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile is sourced from PubChem (CID 135895574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).