2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride

C23H32Cl2FN9 — CID 118485161

About 2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride

2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride (PubChem CID 118485161) has the molecular formula C23H32Cl2FN9 and a molecular weight of 524.48 g/mol. Its IUPAC name is 2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride.

Molecular Properties

• Compound Name: 2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride
• PubChem CID: 118485161
• Molecular Formula: C23H32Cl2FN9
• Molecular Weight: 524.48 g/mol
• Exact Mass: 523.21
• IUPAC Name: 2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride
• SMILES: Cc1nc(Nc2ncc(N3CCNC(C)C3)c(Nc3cc(C)n(C)n3)n2)cc(C2CC2)c1F.Cl.Cl
• InChI: InChI=1S/C23H30FN9.2ClH/c1-13-12-33(8-7-25-13)18-11-26-23(30-22(18)28-20-9-14(2)32(4)31-20)29-19-10-17(16-5-6-16)21(24)15(3)27-19;;/h9-11,13,16,25H,5-8,12H2,1-4H3,(H2,26,27,28,29,30,31);2*1H
• InChIKey: NMYHIOGMLIMMMX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 95.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride?

The IUPAC name of 2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride (CID 118485161) is 2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride.

What is the SMILES notation for 2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride?

The canonical SMILES for 2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride is Cc1nc(Nc2ncc(N3CCNC(C)C3)c(Nc3cc(C)n(C)n3)n2)cc(C2CC2)c1F.Cl.Cl.

What is the InChIKey of 2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride?

The InChIKey is NMYHIOGMLIMMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN9.2ClH/c1-13-12-33(8-7-25-13)18-11-26-23(30-22(18)28-20-9-14(2)32(4)31-20)29-19-10-17(16-5-6-16)21(24)15(3)27-19;;/h9-11,13,16,25H,5-8,12H2,1-4H3,(H2,26,27,28,29,30,31);2*1H.

What are the key properties of 2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride?

2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride has a molecular weight of 524.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-cyclopropyl-5-fluoro-6-methyl-2-pyridinyl)-4-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylpiperazin-1-yl)pyrimidine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 118485161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).