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

C25H28F5N5O2 — CID 146389514

IUPAC1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2C[C@@H](C)C(c2c(F)c(N)cc(C)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C25H28F5N5O2/c1-12-9-16-18(11-15(12)19-20(25(28,29)30)13(2)10-17(31)21(19)27)32-24(37-4)33-22(16)34-5-7-35(8-6-34)23(36)14(3)26/h10,12,15H,3,5-9,11,31H2,1-2,4H3/t12-,15?/m1/s1
InChIKeyMECYBHDUXYTUDL-KEKZHRQWSA-N
MW525.52 g/mol
LogP4.18
Rot. Bonds4

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

1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 146389514) has the molecular formula C25H28F5N5O2 and a molecular weight of 525.52 g/mol. Its IUPAC name is 1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID146389514
Molecular FormulaC25H28F5N5O2
Molecular Weight525.52 g/mol
Exact Mass525.22
IUPAC Name1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2C[C@@H](C)C(c2c(F)c(N)cc(C)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C25H28F5N5O2/c1-12-9-16-18(11-15(12)19-20(25(28,29)30)13(2)10-17(31)21(19)27)32-24(37-4)33-22(16)34-5-7-35(8-6-34)23(36)14(3)26/h10,12,15H,3,5-9,11,31H2,1-2,4H3/t12-,15?/m1/s1
InChIKeyMECYBHDUXYTUDL-KEKZHRQWSA-N
XLogP4.18
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 54.18
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 146389544
2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile
CID 175081734
2-fluoro-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 163256412
1-[4-[2-methoxy-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146389624
2-fluoro-3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline
CID 171767183
2-fluoro-1-[4-(2-methoxy-8-naphthalen-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 170115863
1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-ol
CID 146389761
1-[4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146389296
2-[(2S)-4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167251186
1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 156843538
2-[(2S)-4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167251905
tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
CID 146389388

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 146389514) is 1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-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)nc3c2C[C@@H](C)C(c2c(F)c(N)cc(C)c2C(F)(F)F)C3)CC1.
What is the InChIKey of 1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is MECYBHDUXYTUDL-KEKZHRQWSA-N. The full InChI is InChI=1S/C25H28F5N5O2/c1-12-9-16-18(11-15(12)19-20(25(28,29)30)13(2)10-17(31)21(19)27)32-24(37-4)33-22(16)34-5-7-35(8-6-34)23(36)14(3)26/h10,12,15H,3,5-9,11,31H2,1-2,4H3/t12-,15?/m1/s1.
What are the key properties of 1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 525.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 146389514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).