(2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one

C25H30ClN5O — CID 52946885

IUPAC(2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESCC(C)(C)c1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C25H30ClN5O/c1-25(2,3)18-6-9-22-20(15-18)23(29-16-28-22)30-10-12-31(13-11-30)24(32)21(27)14-17-4-7-19(26)8-5-17/h4-9,15-16,21H,10-14,27H2,1-3H3/t21-/m1/s1
InChIKeyZKOZGMORPPVXJB-OAQYLSRUSA-N
MW452.00 g/mol
LogP3.80
Rot. Bonds4

About (2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one

(2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one (PubChem CID 52946885) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
PubChem CID52946885
Molecular FormulaC25H30ClN5O
Molecular Weight452.00 g/mol
Exact Mass451.21
IUPAC Name(2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESCC(C)(C)c1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C25H30ClN5O/c1-25(2,3)18-6-9-22-20(15-18)23(29-16-28-22)30-10-12-31(13-11-30)24(32)21(27)14-17-4-7-19(26)8-5-17/h4-9,15-16,21H,10-14,27H2,1-3H3/t21-/m1/s1
InChIKeyZKOZGMORPPVXJB-OAQYLSRUSA-N
XLogP3.80
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The IUPAC name of (2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one (CID 52946885) is (2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The canonical SMILES for (2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one is CC(C)(C)c1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1.
What is the InChIKey of (2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The InChIKey is ZKOZGMORPPVXJB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30ClN5O/c1-25(2,3)18-6-9-22-20(15-18)23(29-16-28-22)30-10-12-31(13-11-30)24(32)21(27)14-17-4-7-19(26)8-5-17/h4-9,15-16,21H,10-14,27H2,1-3H3/t21-/m1/s1.
What are the key properties of (2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
(2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one has a molecular weight of 452.00 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 52946885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).