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

C23H27ClN6O — CID 52949258

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCN(C)c1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C23H27ClN6O/c1-28(2)18-7-8-21-19(14-18)22(27-15-26-21)29-9-11-30(12-10-29)23(31)20(25)13-16-3-5-17(24)6-4-16/h3-8,14-15,20H,9-13,25H2,1-2H3/t20-/m1/s1
InChIKeyYBVYGYMUOBEMHX-HXUWFJFHSA-N
MW438.96 g/mol
LogP2.57
Rot. Bonds5

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

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 52949258) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID52949258
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCN(C)c1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C23H27ClN6O/c1-28(2)18-7-8-21-19(14-18)22(27-15-26-21)29-9-11-30(12-10-29)23(31)20(25)13-16-3-5-17(24)6-4-16/h3-8,14-15,20H,9-13,25H2,1-2H3/t20-/m1/s1
InChIKeyYBVYGYMUOBEMHX-HXUWFJFHSA-N
XLogP2.57
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one (CID 52949258) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one is CN(C)c1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is YBVYGYMUOBEMHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-28(2)18-7-8-21-19(14-18)22(27-15-26-21)29-9-11-30(12-10-29)23(31)20(25)13-16-3-5-17(24)6-4-16/h3-8,14-15,20H,9-13,25H2,1-2H3/t20-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 438.96 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52949258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).