(2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide

C24H26F2N6O4 — CID 118047178

IUPAC(2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](C(N)=O)c4ccc(F)cc4)CC3)nc2c(F)c1OC
InChIInChI=1S/C24H26F2N6O4/c1-35-17-11-16-20(19(26)21(17)36-2)29-24(30-22(16)27)32-9-7-31(8-10-32)18(33)12-15(23(28)34)13-3-5-14(25)6-4-13/h3-6,11,15H,7-10,12H2,1-2H3,(H2,28,34)(H2,27,29,30)/t15-/m1/s1
InChIKeyJZICFPOGJCZZKU-OAHLLOKOSA-N
MW500.51 g/mol
LogP1.82
Rot. Bonds7

About (2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide

(2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide (PubChem CID 118047178) has the molecular formula C24H26F2N6O4 and a molecular weight of 500.51 g/mol. Its IUPAC name is (2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide
PubChem CID118047178
Molecular FormulaC24H26F2N6O4
Molecular Weight500.51 g/mol
Exact Mass500.20
IUPAC Name(2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](C(N)=O)c4ccc(F)cc4)CC3)nc2c(F)c1OC
InChIInChI=1S/C24H26F2N6O4/c1-35-17-11-16-20(19(26)21(17)36-2)29-24(30-22(16)27)32-9-7-31(8-10-32)18(33)12-15(23(28)34)13-3-5-14(25)6-4-13/h3-6,11,15H,7-10,12H2,1-2H3,(H2,28,34)(H2,27,29,30)/t15-/m1/s1
InChIKeyJZICFPOGJCZZKU-OAHLLOKOSA-N
XLogP1.82
TPSA136.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide?
The IUPAC name of (2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide (CID 118047178) is (2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide.
What is the SMILES notation for (2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide?
The canonical SMILES for (2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide is COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](C(N)=O)c4ccc(F)cc4)CC3)nc2c(F)c1OC.
What is the InChIKey of (2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide?
The InChIKey is JZICFPOGJCZZKU-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26F2N6O4/c1-35-17-11-16-20(19(26)21(17)36-2)29-24(30-22(16)27)32-9-7-31(8-10-32)18(33)12-15(23(28)34)13-3-5-14(25)6-4-13/h3-6,11,15H,7-10,12H2,1-2H3,(H2,28,34)(H2,27,29,30)/t15-/m1/s1.
What are the key properties of (2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide?
(2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide has a molecular weight of 500.51 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)-4-oxobutanamide is sourced from PubChem (CID 118047178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).