N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride

C44H38ClF4N15O3 — CID 160815324

About N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride

N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride (PubChem CID 160815324) has the molecular formula C44H38ClF4N15O3 and a molecular weight of 936.33 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride.

Molecular Properties

• Compound Name: N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride
• PubChem CID: 160815324
• Molecular Formula: C44H38ClF4N15O3
• Molecular Weight: 936.33 g/mol
• Exact Mass: 935.29
• IUPAC Name: N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride
• SMILES: CN(C)Cc1cccc(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4cccc(F)c4F)n3)nc2N)c1.Cl.Nc1cnc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)nc1N
• InChI: InChI=1S/C27H24F2N8O2.C17H13F2N7O.ClH/c1-36(2)14-16-5-3-6-17(11-16)27(38)32-22-13-31-26(33-25(22)30)21-12-23(20-9-10-39-35-20)37(34-21)15-18-7-4-8-19(28)24(18)29;18-10-3-1-2-9(15(10)19)8-26-14(12-4-5-27-25-12)6-13(24-26)17-22-7-11(20)16(21)23-17;/h3-13H,14-15H2,1-2H3,(H,32,38)(H2,30,31,33);1-7H,8,20H2,(H2,21,22,23);1H
• InChIKey: HGGRUHLALWARIZ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 249.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.33
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride?

The IUPAC name of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride (CID 160815324) is N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride.

What is the SMILES notation for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride?

The canonical SMILES for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride is CN(C)Cc1cccc(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4cccc(F)c4F)n3)nc2N)c1.Cl.Nc1cnc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)nc1N.

What is the InChIKey of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride?

The InChIKey is HGGRUHLALWARIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N8O2.C17H13F2N7O.ClH/c1-36(2)14-16-5-3-6-17(11-16)27(38)32-22-13-31-26(33-25(22)30)21-12-23(20-9-10-39-35-20)37(34-21)15-18-7-4-8-19(28)24(18)29;18-10-3-1-2-9(15(10)19)8-26-14(12-4-5-27-25-12)6-13(24-26)17-22-7-11(20)16(21)23-17;/h3-13H,14-15H2,1-2H3,(H,32,38)(H2,30,31,33);1-7H,8,20H2,(H2,21,22,23);1H.

What are the key properties of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride?

N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride has a molecular weight of 936.33 g/mol, XLogP of 7.13, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride is sourced from PubChem (CID 160815324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).