(2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol

C22H20F2N6O — CID 11978452

IUPAC(2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol
SMILESOC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c2ccc(F)cc2n1)c1ccc(F)cc1
InChIInChI=1S/C22H20F2N6O/c23-14-5-3-13(4-6-14)19(11-31)26-22-25-18-9-15(24)7-8-16(18)21(28-22)27-20-10-17(29-30-20)12-1-2-12/h3-10,12,19,31H,1-2,11H2,(H3,25,26,27,28,29,30)/t19-/m0/s1
InChIKeyODABQTDWBANHOR-IBGZPJMESA-N
MW422.44 g/mol
LogP4.40
Rot. Bonds7

About (2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol

(2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol (PubChem CID 11978452) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is (2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol
PubChem CID11978452
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name(2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol
SMILESOC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c2ccc(F)cc2n1)c1ccc(F)cc1
InChIInChI=1S/C22H20F2N6O/c23-14-5-3-13(4-6-14)19(11-31)26-22-25-18-9-15(24)7-8-16(18)21(28-22)27-20-10-17(29-30-20)12-1-2-12/h3-10,12,19,31H,1-2,11H2,(H3,25,26,27,28,29,30)/t19-/m0/s1
InChIKeyODABQTDWBANHOR-IBGZPJMESA-N
XLogP4.40
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The IUPAC name of (2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol (CID 11978452) is (2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol.
What is the SMILES notation for (2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The canonical SMILES for (2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol is OC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c2ccc(F)cc2n1)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The InChIKey is ODABQTDWBANHOR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F2N6O/c23-14-5-3-13(4-6-14)19(11-31)26-22-25-18-9-15(24)7-8-16(18)21(28-22)27-20-10-17(29-30-20)12-1-2-12/h3-10,12,19,31H,1-2,11H2,(H3,25,26,27,28,29,30)/t19-/m0/s1.
What are the key properties of (2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
(2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol has a molecular weight of 422.44 g/mol, XLogP of 4.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-7-fluoroquinazolin-2-yl]amino]-2-(4-fluorophenyl)ethanol is sourced from PubChem (CID 11978452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).