2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine

C₂₄H₂₆FN₇S — CID 153410151

About 2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine

2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine (PubChem CID 153410151) has the molecular formula C₂₄H₂₆FN₇S and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine
• PubChem CID: 153410151
• Molecular Formula: C₂₄H₂₆FN₇S
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.20
• IUPAC Name: 2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine
• SMILES: CSc1c(C)nn(-c2cc(N)nc(-c3c(C)c(-c4ccc(F)cc4)nn3CC3CC3)n2)c1C
• InChI: InChI=1S/C24H26FN7S/c1-13-21(17-7-9-18(25)10-8-17)30-31(12-16-5-6-16)22(13)24-27-19(26)11-20(28-24)32-15(3)23(33-4)14(2)29-32/h7-11,16H,5-6,12H2,1-4H3,(H2,26,27,28)
• InChIKey: XMAIKTXZCVIAHY-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 87.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine?

The IUPAC name of 2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine (CID 153410151) is 2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine.

What is the SMILES notation for 2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine?

The canonical SMILES for 2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine is CSc1c(C)nn(-c2cc(N)nc(-c3c(C)c(-c4ccc(F)cc4)nn3CC3CC3)n2)c1C.

What is the InChIKey of 2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine?

The InChIKey is XMAIKTXZCVIAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7S/c1-13-21(17-7-9-18(25)10-8-17)30-31(12-16-5-6-16)22(13)24-27-19(26)11-20(28-24)32-15(3)23(33-4)14(2)29-32/h7-11,16H,5-6,12H2,1-4H3,(H2,26,27,28).

What are the key properties of 2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine?

2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 463.59 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 153410151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153410151 — identifiers, structure, computed properties (public domain)

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