chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine

C25H31ClFN9O2 — CID 145372021

About chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine

chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine (PubChem CID 145372021) has the molecular formula C25H31ClFN9O2 and a molecular weight of 544.04 g/mol. Its IUPAC name is chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine
• PubChem CID: 145372021
• Molecular Formula: C25H31ClFN9O2
• Molecular Weight: 544.04 g/mol
• Exact Mass: 543.23
• IUPAC Name: chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine
• SMILES: CCl.COC1CC(c2cc(C)nc(Nc3cc(C)[nH]n3)n2)C1.O=CNCc1ccc(-n2cc(F)cn2)nc1
• InChI: InChI=1S/C14H19N5O.C10H9FN4O.CH3Cl/c1-8-4-12(10-6-11(7-10)20-3)16-14(15-8)17-13-5-9(2)18-19-13;11-9-5-14-15(6-9)10-2-1-8(4-13-10)3-12-7-16;1-2/h4-5,10-11H,6-7H2,1-3H3,(H2,15,16,17,18,19);1-2,4-7H,3H2,(H,12,16);1H3
• InChIKey: JHVSMMKVUNSXCN-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 135.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.04
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?

The IUPAC name of chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine (CID 145372021) is chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine.

What is the SMILES notation for chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?

The canonical SMILES for chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine is CCl.COC1CC(c2cc(C)nc(Nc3cc(C)[nH]n3)n2)C1.O=CNCc1ccc(-n2cc(F)cn2)nc1.

What is the InChIKey of chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?

The InChIKey is JHVSMMKVUNSXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O.C10H9FN4O.CH3Cl/c1-8-4-12(10-6-11(7-10)20-3)16-14(15-8)17-13-5-9(2)18-19-13;11-9-5-14-15(6-9)10-2-1-8(4-13-10)3-12-7-16;1-2/h4-5,10-11H,6-7H2,1-3H3,(H2,15,16,17,18,19);1-2,4-7H,3H2,(H,12,16);1H3.

What are the key properties of chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?

chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 544.04 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]formamide;4-(3-methoxycyclobutyl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 145372021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).