5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine

C30H22FN7O — CID 87527963

IUPAC5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine
SMILESNc1nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H22FN7O/c31-23-14-8-7-13-22(23)19-38-26(30-33-15-16-39-30)17-24(37-38)29-34-18-25(28(32)36-29)35-27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-18H,19H2,(H2,32,34,36)
InChIKeyBLQLXIUXBZNUFP-UHFFFAOYSA-N
MW515.55 g/mol
LogP5.93
Rot. Bonds7

About 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine

5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 87527963) has the molecular formula C30H22FN7O and a molecular weight of 515.55 g/mol. Its IUPAC name is 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine
PubChem CID87527963
Molecular FormulaC30H22FN7O
Molecular Weight515.55 g/mol
Exact Mass515.19
IUPAC Name5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine
SMILESNc1nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H22FN7O/c31-23-14-8-7-13-22(23)19-38-26(30-33-15-16-39-30)17-24(37-38)29-34-18-25(28(32)36-29)35-27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-18H,19H2,(H2,32,34,36)
InChIKeyBLQLXIUXBZNUFP-UHFFFAOYSA-N
XLogP5.93
TPSA108.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine (CID 87527963) is 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine is Nc1nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is BLQLXIUXBZNUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN7O/c31-23-14-8-7-13-22(23)19-38-26(30-33-15-16-39-30)17-24(37-38)29-34-18-25(28(32)36-29)35-27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-18H,19H2,(H2,32,34,36).
What are the key properties of 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine?
5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 515.55 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 87527963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).