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

C22H25ClN6O — CID 52940747

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCNc1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C22H25ClN6O/c1-25-17-6-7-20-18(13-17)21(27-14-26-20)28-8-10-29(11-9-28)22(30)19(24)12-15-2-4-16(23)5-3-15/h2-7,13-14,19,25H,8-12,24H2,1H3/t19-/m1/s1
InChIKeyUUAFZEFXTCUGAE-LJQANCHMSA-N
MW424.94 g/mol
LogP2.54
Rot. Bonds5

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

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 52940747) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID52940747
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCNc1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C22H25ClN6O/c1-25-17-6-7-20-18(13-17)21(27-14-26-20)28-8-10-29(11-9-28)22(30)19(24)12-15-2-4-16(23)5-3-15/h2-7,13-14,19,25H,8-12,24H2,1H3/t19-/m1/s1
InChIKeyUUAFZEFXTCUGAE-LJQANCHMSA-N
XLogP2.54
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 52.54
H-Bond Donors ≤ 52
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-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one (CID 52940747) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one is CNc1ccc2ncnc(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-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is UUAFZEFXTCUGAE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-25-17-6-7-20-18(13-17)21(27-14-26-20)28-8-10-29(11-9-28)22(30)19(24)12-15-2-4-16(23)5-3-15/h2-7,13-14,19,25H,8-12,24H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[6-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 424.94 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 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-(methylamino)quinazolin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52940747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).