5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride

C61H49ClF3N19O3 — CID 158254989

IUPAC5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride
SMILESCl.Nc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1N.Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1N=C(c1ccccc1)c1ccccc1.[H]/N=C(\N)c1cc(-c2ccon2)n(Cc2ccccc2F)n1
InChIInChI=1S/C30H22FN7O.C17H14FN7O.C14H12FN5O.ClH/c31-23-14-8-7-13-22(23)19-38-27(24-15-16-39-37-24)17-25(36-38)30-33-18-26(29(32)35-30)34-28(20-9-3-1-4-10-20)21-11-5-2-6-12-21;18-11-4-2-1-3-10(11)9-25-15(13-5-6-26-24-13)7-14(23-25)17-21-8-12(19)16(20)22-17;15-10-4-2-1-3-9(10)8-20-13(11-5-6-21-19-11)7-12(18-20)14(16)17;/h1-18H,19H2,(H2,32,33,35);1-8H,9,19H2,(H2,20,21,22);1-7H,8H2,(H3,16,17);1H
InChIKeyCXAAAINATHTSTE-UHFFFAOYSA-N
MW1188.64 g/mol
LogP10.71
Rot. Bonds15

About 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride

5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride (PubChem CID 158254989) has the molecular formula C61H49ClF3N19O3 and a molecular weight of 1188.64 g/mol. Its IUPAC name is 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride.

Molecular Properties

Compound Name5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride
PubChem CID158254989
Molecular FormulaC61H49ClF3N19O3
Molecular Weight1188.64 g/mol
Exact Mass1187.39
IUPAC Name5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride
SMILESCl.Nc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1N.Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1N=C(c1ccccc1)c1ccccc1.[H]/N=C(\N)c1cc(-c2ccon2)n(Cc2ccccc2F)n1
InChIInChI=1S/C30H22FN7O.C17H14FN7O.C14H12FN5O.ClH/c31-23-14-8-7-13-22(23)19-38-27(24-15-16-39-37-24)17-25(36-38)30-33-18-26(29(32)35-30)34-28(20-9-3-1-4-10-20)21-11-5-2-6-12-21;18-11-4-2-1-3-10(11)9-25-15(13-5-6-26-24-13)7-14(23-25)17-21-8-12(19)16(20)22-17;15-10-4-2-1-3-9(10)8-20-13(11-5-6-21-19-11)7-12(18-20)14(16)17;/h1-18H,19H2,(H2,32,33,35);1-8H,9,19H2,(H2,20,21,22);1-7H,8H2,(H3,16,17);1H
InChIKeyCXAAAINATHTSTE-UHFFFAOYSA-N
XLogP10.71
TPSA323.40 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.64
LogP ≤ 510.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride?
The IUPAC name of 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride (CID 158254989) is 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride.
What is the SMILES notation for 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride?
The canonical SMILES for 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride is Cl.Nc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1N.Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1N=C(c1ccccc1)c1ccccc1.[H]/N=C(\N)c1cc(-c2ccon2)n(Cc2ccccc2F)n1.
What is the InChIKey of 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride?
The InChIKey is CXAAAINATHTSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN7O.C17H14FN7O.C14H12FN5O.ClH/c31-23-14-8-7-13-22(23)19-38-27(24-15-16-39-37-24)17-25(36-38)30-33-18-26(29(32)35-30)34-28(20-9-3-1-4-10-20)21-11-5-2-6-12-21;18-11-4-2-1-3-10(11)9-25-15(13-5-6-26-24-13)7-14(23-25)17-21-8-12(19)16(20)22-17;15-10-4-2-1-3-9(10)8-20-13(11-5-6-21-19-11)7-12(18-20)14(16)17;/h1-18H,19H2,(H2,32,33,35);1-8H,9,19H2,(H2,20,21,22);1-7H,8H2,(H3,16,17);1H.
What are the key properties of 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride?
5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride has a molecular weight of 1188.64 g/mol, XLogP of 10.71, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride is sourced from PubChem (CID 158254989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).