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

C27H26ClN5O — CID 52944431

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3ccc(-c4ccccc4)cc23)CC1
InChIInChI=1S/C27H26ClN5O/c28-22-9-6-19(7-10-22)16-24(29)27(34)33-14-12-32(13-15-33)26-23-17-21(20-4-2-1-3-5-20)8-11-25(23)30-18-31-26/h1-11,17-18,24H,12-16,29H2/t24-/m1/s1
InChIKeyCEDTYXKBYYSJLX-XMMPIXPASA-N
MW471.99 g/mol
LogP4.17
Rot. Bonds5

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

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 52944431) has the molecular formula C27H26ClN5O and a molecular weight of 471.99 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID52944431
Molecular FormulaC27H26ClN5O
Molecular Weight471.99 g/mol
Exact Mass471.18
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3ccc(-c4ccccc4)cc23)CC1
InChIInChI=1S/C27H26ClN5O/c28-22-9-6-19(7-10-22)16-24(29)27(34)33-14-12-32(13-15-33)26-23-17-21(20-4-2-1-3-5-20)8-11-25(23)30-18-31-26/h1-11,17-18,24H,12-16,29H2/t24-/m1/s1
InChIKeyCEDTYXKBYYSJLX-XMMPIXPASA-N
XLogP4.17
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one (CID 52944431) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one is N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3ccc(-c4ccccc4)cc23)CC1.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is CEDTYXKBYYSJLX-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26ClN5O/c28-22-9-6-19(7-10-22)16-24(29)27(34)33-14-12-32(13-15-33)26-23-17-21(20-4-2-1-3-5-20)8-11-25(23)30-18-31-26/h1-11,17-18,24H,12-16,29H2/t24-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 471.99 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52944431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).