(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one

C21H21ClFN5O — CID 52946204

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3cc(F)ccc23)CC1
InChIInChI=1S/C21H21ClFN5O/c22-15-3-1-14(2-4-15)11-18(24)21(29)28-9-7-27(8-10-28)20-17-6-5-16(23)12-19(17)25-13-26-20/h1-6,12-13,18H,7-11,24H2/t18-/m1/s1
InChIKeyZYINRHAXTWJDLL-GOSISDBHSA-N
MW413.88 g/mol
LogP2.64
Rot. Bonds4

About (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 52946204) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID52946204
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3cc(F)ccc23)CC1
InChIInChI=1S/C21H21ClFN5O/c22-15-3-1-14(2-4-15)11-18(24)21(29)28-9-7-27(8-10-28)20-17-6-5-16(23)12-19(17)25-13-26-20/h1-6,12-13,18H,7-11,24H2/t18-/m1/s1
InChIKeyZYINRHAXTWJDLL-GOSISDBHSA-N
XLogP2.64
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.64
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-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one (CID 52946204) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one is N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3cc(F)ccc23)CC1.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is ZYINRHAXTWJDLL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c22-15-3-1-14(2-4-15)11-18(24)21(29)28-9-7-27(8-10-28)20-17-6-5-16(23)12-19(17)25-13-26-20/h1-6,12-13,18H,7-11,24H2/t18-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 413.88 g/mol, XLogP of 2.64, 4 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-(7-fluoroquinazolin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52946204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).