6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline

C28H30ClFN4O — CID 175837651

IUPAC6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline
SMILESCOc1cccc(F)c1-c1cc2c(cc1Cl)C(N1CCNCC1)=NCN2c1ccccc1C(C)C
InChIInChI=1S/C28H30ClFN4O/c1-18(2)19-7-4-5-9-24(19)34-17-32-28(33-13-11-31-12-14-33)21-15-22(29)20(16-25(21)34)27-23(30)8-6-10-26(27)35-3/h4-10,15-16,18,31H,11-14,17H2,1-3H3
InChIKeyGOFIUWUFGDTKRZ-UHFFFAOYSA-N
MW493.03 g/mol
LogP6.04
Rot. Bonds4

About 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline

6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline (PubChem CID 175837651) has the molecular formula C28H30ClFN4O and a molecular weight of 493.03 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline.

Molecular Properties

Compound Name6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline
PubChem CID175837651
Molecular FormulaC28H30ClFN4O
Molecular Weight493.03 g/mol
Exact Mass492.21
IUPAC Name6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline
SMILESCOc1cccc(F)c1-c1cc2c(cc1Cl)C(N1CCNCC1)=NCN2c1ccccc1C(C)C
InChIInChI=1S/C28H30ClFN4O/c1-18(2)19-7-4-5-9-24(19)34-17-32-28(33-13-11-31-12-14-33)21-15-22(29)20(16-25(21)34)27-23(30)8-6-10-26(27)35-3/h4-10,15-16,18,31H,11-14,17H2,1-3H3
InChIKeyGOFIUWUFGDTKRZ-UHFFFAOYSA-N
XLogP6.04
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline?
The IUPAC name of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline (CID 175837651) is 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline.
What is the SMILES notation for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline?
The canonical SMILES for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline is COc1cccc(F)c1-c1cc2c(cc1Cl)C(N1CCNCC1)=NCN2c1ccccc1C(C)C.
What is the InChIKey of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline?
The InChIKey is GOFIUWUFGDTKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O/c1-18(2)19-7-4-5-9-24(19)34-17-32-28(33-13-11-31-12-14-33)21-15-22(29)20(16-25(21)34)27-23(30)8-6-10-26(27)35-3/h4-10,15-16,18,31H,11-14,17H2,1-3H3.
What are the key properties of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline?
6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline has a molecular weight of 493.03 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline is sourced from PubChem (CID 175837651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).