(2R)-2-amino-3-(4-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one

C22H25N5O2 — CID 52941495

IUPAC(2R)-2-amino-3-(4-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
SMILESCOc1ccc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc1
InChIInChI=1S/C22H25N5O2/c1-29-17-8-6-16(7-9-17)14-19(23)22(28)27-12-10-26(11-13-27)21-18-4-2-3-5-20(18)24-15-25-21/h2-9,15,19H,10-14,23H2,1H3/t19-/m1/s1
InChIKeyDNOXKZASDOBDFG-LJQANCHMSA-N
MW391.48 g/mol
LogP1.86
Rot. Bonds5

About (2R)-2-amino-3-(4-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one

(2R)-2-amino-3-(4-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 52941495) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
PubChem CID52941495
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(2R)-2-amino-3-(4-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
SMILESCOc1ccc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc1
InChIInChI=1S/C22H25N5O2/c1-29-17-8-6-16(7-9-17)14-19(23)22(28)27-12-10-26(11-13-27)21-18-4-2-3-5-20(18)24-15-25-21/h2-9,15,19H,10-14,23H2,1H3/t19-/m1/s1
InChIKeyDNOXKZASDOBDFG-LJQANCHMSA-N
XLogP1.86
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.86
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-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (CID 52941495) is (2R)-2-amino-3-(4-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one is COc1ccc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc1.
What is the InChIKey of (2R)-2-amino-3-(4-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is DNOXKZASDOBDFG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-29-17-8-6-16(7-9-17)14-19(23)22(28)27-12-10-26(11-13-27)21-18-4-2-3-5-20(18)24-15-25-21/h2-9,15,19H,10-14,23H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
(2R)-2-amino-3-(4-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 391.48 g/mol, XLogP of 1.86, 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-methoxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 52941495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).