1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C24H26F5N5O2 — CID 146389531

IUPAC1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CCC(c2c(F)c(N)cc(C)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C24H26F5N5O2/c1-12-10-16(30)20(26)18(19(12)24(27,28)29)14-4-5-15-17(11-14)31-23(36-3)32-21(15)33-6-8-34(9-7-33)22(35)13(2)25/h10,14H,2,4-9,11,30H2,1,3H3
InChIKeyCOMMXHROGYLQBA-UHFFFAOYSA-N
MW511.50 g/mol
LogP3.94
Rot. Bonds4

About 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 146389531) has the molecular formula C24H26F5N5O2 and a molecular weight of 511.50 g/mol. Its IUPAC name is 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID146389531
Molecular FormulaC24H26F5N5O2
Molecular Weight511.50 g/mol
Exact Mass511.20
IUPAC Name1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CCC(c2c(F)c(N)cc(C)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C24H26F5N5O2/c1-12-10-16(30)20(26)18(19(12)24(27,28)29)14-4-5-15-17(11-14)31-23(36-3)32-21(15)33-6-8-34(9-7-33)22(35)13(2)25/h10,14H,2,4-9,11,30H2,1,3H3
InChIKeyCOMMXHROGYLQBA-UHFFFAOYSA-N
XLogP3.94
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 146389531) is 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CCC(c2c(F)c(N)cc(C)c2C(F)(F)F)C3)CC1.
What is the InChIKey of 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is COMMXHROGYLQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F5N5O2/c1-12-10-16(30)20(26)18(19(12)24(27,28)29)14-4-5-15-17(11-14)31-23(36-3)32-21(15)33-6-8-34(9-7-33)22(35)13(2)25/h10,14H,2,4-9,11,30H2,1,3H3.
What are the key properties of 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 511.50 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 146389531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).