N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride

C84H77ClF4N30O5S3 — CID 159071418

About N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride (PubChem CID 159071418) has the molecular formula C84H77ClF4N30O5S3 and a molecular weight of 1794.39 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride.

Molecular Properties

• Compound Name: N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride
• PubChem CID: 159071418
• Molecular Formula: C84H77ClF4N30O5S3
• Molecular Weight: 1794.39 g/mol
• Exact Mass: 1792.55
• IUPAC Name: N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride
• SMILES: C.C.C.Cl.NC(=S)Nc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1N.Nc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1N.Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=S)CC(=O)c1ccccc1.Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1Nc1nccs1
• InChI: InChI=1S/C26H20FN7O2S.C20H15FN8OS.C18H15FN8OS.C17H14FN7O.3CH4.ClH/c27-18-9-5-4-8-17(18)15-34-22(19-10-11-36-33-19)12-20(32-34)26-29-14-21(25(28)31-26)30-24(37)13-23(35)16-6-2-1-3-7-16;21-13-4-2-1-3-12(13)11-29-17(14-5-7-30-28-14)9-15(27-29)19-24-10-16(18(22)26-19)25-20-23-6-8-31-20;19-11-4-2-1-3-10(11)9-27-15(12-5-6-28-26-12)7-13(25-27)17-22-8-14(16(20)24-17)23-18(21)29;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;;;;/h1-12,14H,13,15H2,(H,30,37)(H2,28,29,31);1-10H,11H2,(H,23,25)(H2,22,24,26);1-8H,9H2,(H2,20,22,24)(H3,21,23,29);1-8H,9,19H2,(H2,20,21,22);3*1H4;1H
• InChIKey: QTKSHISOVPFFQG-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 500.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1794.39
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride?

The IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride (CID 159071418) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride.

What is the SMILES notation for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride?

The canonical SMILES for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride is C.C.C.Cl.NC(=S)Nc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1N.Nc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1N.Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=S)CC(=O)c1ccccc1.Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1Nc1nccs1.

What is the InChIKey of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride?

The InChIKey is QTKSHISOVPFFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O2S.C20H15FN8OS.C18H15FN8OS.C17H14FN7O.3CH4.ClH/c27-18-9-5-4-8-17(18)15-34-22(19-10-11-36-33-19)12-20(32-34)26-29-14-21(25(28)31-26)30-24(37)13-23(35)16-6-2-1-3-7-16;21-13-4-2-1-3-12(13)11-29-17(14-5-7-30-28-14)9-15(27-29)19-24-10-16(18(22)26-19)25-20-23-6-8-31-20;19-11-4-2-1-3-10(11)9-27-15(12-5-6-28-26-12)7-13(25-27)17-22-8-14(16(20)24-17)23-18(21)29;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;;;;/h1-12,14H,13,15H2,(H,30,37)(H2,28,29,31);1-10H,11H2,(H,23,25)(H2,22,24,26);1-8H,9H2,(H2,20,22,24)(H3,21,23,29);1-8H,9,19H2,(H2,20,21,22);3*1H4;1H.

What are the key properties of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride?

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride has a molecular weight of 1794.39 g/mol, XLogP of 15.84, 23 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-oxo-3-phenylpropanethioamide;[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]thiourea;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine;methane;hydrochloride is sourced from PubChem (CID 159071418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).