N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide

C27H27F4N5O4 — CID 134323233

IUPACN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cc2c1NC(=O)NC2
InChIInChI=1S/C27H27F4N5O4/c1-25(2,32)17-10-19(14-4-6-18(28)7-5-14)35-21(11-17)26(39,27(29,30)31)13-34-23(37)15-8-16-12-33-24(38)36-22(16)20(9-15)40-3/h4-11,39H,12-13,32H2,1-3H3,(H,34,37)(H2,33,36,38)
InChIKeyOJRONULYNWTEFN-UHFFFAOYSA-N
MW561.54 g/mol
LogP3.91
Rot. Bonds7

About N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide

N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide (PubChem CID 134323233) has the molecular formula C27H27F4N5O4 and a molecular weight of 561.54 g/mol. Its IUPAC name is N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide
PubChem CID134323233
Molecular FormulaC27H27F4N5O4
Molecular Weight561.54 g/mol
Exact Mass561.20
IUPAC NameN-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cc2c1NC(=O)NC2
InChIInChI=1S/C27H27F4N5O4/c1-25(2,32)17-10-19(14-4-6-18(28)7-5-14)35-21(11-17)26(39,27(29,30)31)13-34-23(37)15-8-16-12-33-24(38)36-22(16)20(9-15)40-3/h4-11,39H,12-13,32H2,1-3H3,(H,34,37)(H2,33,36,38)
InChIKeyOJRONULYNWTEFN-UHFFFAOYSA-N
XLogP3.91
TPSA138.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.54
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide?
The IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide (CID 134323233) is N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide.
What is the SMILES notation for N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide?
The canonical SMILES for N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide is COc1cc(C(=O)NCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cc2c1NC(=O)NC2.
What is the InChIKey of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide?
The InChIKey is OJRONULYNWTEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O4/c1-25(2,32)17-10-19(14-4-6-18(28)7-5-14)35-21(11-17)26(39,27(29,30)31)13-34-23(37)15-8-16-12-33-24(38)36-22(16)20(9-15)40-3/h4-11,39H,12-13,32H2,1-3H3,(H,34,37)(H2,33,36,38).
What are the key properties of N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide?
N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide has a molecular weight of 561.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinazoline-6-carboxamide is sourced from PubChem (CID 134323233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).