[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone

C38H28F4N10O2 — CID 66617393

IUPAC[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone
SMILESCc1cc(Nc2nc(C(=O)c3ccc(F)cc3)nc3ccc(F)cc23)n[nH]1.Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccc(F)cc23)n[nH]1
InChIInChI=1S/C19H15F2N5O.C19H13F2N5O/c2*1-10-8-16(26-25-10)23-18-14-9-13(21)6-7-15(14)22-19(24-18)17(27)11-2-4-12(20)5-3-11/h2-9,17,27H,1H3,(H2,22,23,24,25,26);2-9H,1H3,(H2,22,23,24,25,26)
InChIKeyLBLOUXNKDYMTMK-UHFFFAOYSA-N
MW732.70 g/mol
LogP7.68
Rot. Bonds8

About [6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone

[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone (PubChem CID 66617393) has the molecular formula C38H28F4N10O2 and a molecular weight of 732.70 g/mol. Its IUPAC name is [6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone
PubChem CID66617393
Molecular FormulaC38H28F4N10O2
Molecular Weight732.70 g/mol
Exact Mass732.23
IUPAC Name[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone
SMILESCc1cc(Nc2nc(C(=O)c3ccc(F)cc3)nc3ccc(F)cc23)n[nH]1.Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccc(F)cc23)n[nH]1
InChIInChI=1S/C19H15F2N5O.C19H13F2N5O/c2*1-10-8-16(26-25-10)23-18-14-9-13(21)6-7-15(14)22-19(24-18)17(27)11-2-4-12(20)5-3-11/h2-9,17,27H,1H3,(H2,22,23,24,25,26);2-9H,1H3,(H2,22,23,24,25,26)
InChIKeyLBLOUXNKDYMTMK-UHFFFAOYSA-N
XLogP7.68
TPSA170.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.70
LogP ≤ 57.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone (CID 66617393) is [6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone is Cc1cc(Nc2nc(C(=O)c3ccc(F)cc3)nc3ccc(F)cc23)n[nH]1.Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccc(F)cc23)n[nH]1.
What is the InChIKey of [6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is LBLOUXNKDYMTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O.C19H13F2N5O/c2*1-10-8-16(26-25-10)23-18-14-9-13(21)6-7-15(14)22-19(24-18)17(27)11-2-4-12(20)5-3-11/h2-9,17,27H,1H3,(H2,22,23,24,25,26);2-9H,1H3,(H2,22,23,24,25,26).
What are the key properties of [6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone?
[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 732.70 g/mol, XLogP of 7.68, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanol;[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 66617393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).