(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate

C19H16FN5O5S-2 — CID 71727288

IUPAC(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate
SMILESCc1cc(Nc2nc([C@@H](O)c3ccc(F)cc3)nc3ccccc23)n[nH]1.O=S(=O)([O-])[O-]
InChIInChI=1S/C19H16FN5O.H2O4S/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12;1-5(2,3)4/h2-10,17,26H,1H3,(H2,21,22,23,24,25);(H2,1,2,3,4)/p-2/t17-;/m0./s1
InChIKeyHQAMLKHCLSEMDJ-LMOVPXPDSA-L
MW445.43 g/mol
LogP2.29
Rot. Bonds4

About (S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate

(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate (PubChem CID 71727288) has the molecular formula C19H16FN5O5S-2 and a molecular weight of 445.43 g/mol. Its IUPAC name is (S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate.

Molecular Properties

Compound Name(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate
PubChem CID71727288
Molecular FormulaC19H16FN5O5S-2
Molecular Weight445.43 g/mol
Exact Mass445.09
IUPAC Name(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate
SMILESCc1cc(Nc2nc([C@@H](O)c3ccc(F)cc3)nc3ccccc23)n[nH]1.O=S(=O)([O-])[O-]
InChIInChI=1S/C19H16FN5O.H2O4S/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12;1-5(2,3)4/h2-10,17,26H,1H3,(H2,21,22,23,24,25);(H2,1,2,3,4)/p-2/t17-;/m0./s1
InChIKeyHQAMLKHCLSEMDJ-LMOVPXPDSA-L
XLogP2.29
TPSA166.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate?
The IUPAC name of (S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate (CID 71727288) is (S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate.
What is the SMILES notation for (S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate?
The canonical SMILES for (S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate is Cc1cc(Nc2nc([C@@H](O)c3ccc(F)cc3)nc3ccccc23)n[nH]1.O=S(=O)([O-])[O-].
What is the InChIKey of (S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate?
The InChIKey is HQAMLKHCLSEMDJ-LMOVPXPDSA-L. The full InChI is InChI=1S/C19H16FN5O.H2O4S/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12;1-5(2,3)4/h2-10,17,26H,1H3,(H2,21,22,23,24,25);(H2,1,2,3,4)/p-2/t17-;/m0./s1.
What are the key properties of (S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate?
(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate has a molecular weight of 445.43 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol sulfate is sourced from PubChem (CID 71727288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).