(R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol

C18H13BrFN5O — CID 66778661

IUPAC(R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol
SMILESO[C@H](c1ccc(F)cc1)c1nc(Nc2ccn[nH]2)c2ccc(Br)cc2n1
InChIInChI=1S/C18H13BrFN5O/c19-11-3-6-13-14(9-11)22-18(16(26)10-1-4-12(20)5-2-10)24-17(13)23-15-7-8-21-25-15/h1-9,16,26H,(H2,21,22,23,24,25)/t16-/m1/s1
InChIKeyXMAPDTJKACDCQW-MRXNPFEDSA-N
MW414.24 g/mol
LogP4.08
Rot. Bonds4

About (R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol

(R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol (PubChem CID 66778661) has the molecular formula C18H13BrFN5O and a molecular weight of 414.24 g/mol. Its IUPAC name is (R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol.

Molecular Properties

Compound Name(R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol
PubChem CID66778661
Molecular FormulaC18H13BrFN5O
Molecular Weight414.24 g/mol
Exact Mass413.03
IUPAC Name(R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol
SMILESO[C@H](c1ccc(F)cc1)c1nc(Nc2ccn[nH]2)c2ccc(Br)cc2n1
InChIInChI=1S/C18H13BrFN5O/c19-11-3-6-13-14(9-11)22-18(16(26)10-1-4-12(20)5-2-10)24-17(13)23-15-7-8-21-25-15/h1-9,16,26H,(H2,21,22,23,24,25)/t16-/m1/s1
InChIKeyXMAPDTJKACDCQW-MRXNPFEDSA-N
XLogP4.08
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol?
The IUPAC name of (R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol (CID 66778661) is (R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol.
What is the SMILES notation for (R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol?
The canonical SMILES for (R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol is O[C@H](c1ccc(F)cc1)c1nc(Nc2ccn[nH]2)c2ccc(Br)cc2n1.
What is the InChIKey of (R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol?
The InChIKey is XMAPDTJKACDCQW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H13BrFN5O/c19-11-3-6-13-14(9-11)22-18(16(26)10-1-4-12(20)5-2-10)24-17(13)23-15-7-8-21-25-15/h1-9,16,26H,(H2,21,22,23,24,25)/t16-/m1/s1.
What are the key properties of (R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol?
(R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol has a molecular weight of 414.24 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[7-bromo-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]-(4-fluorophenyl)methanol is sourced from PubChem (CID 66778661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).