4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol

C22H31FN6S — CID 142338929

About 4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol

4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol (PubChem CID 142338929) has the molecular formula C22H31FN6S and a molecular weight of 430.60 g/mol. Its IUPAC name is 4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol.

Molecular Properties

• Compound Name: 4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol
• PubChem CID: 142338929
• Molecular Formula: C22H31FN6S
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.23
• IUPAC Name: 4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol
• SMILES: CS.Cc1cnn2ccc(N3CCCC3c3cc(F)cnc3CCC(C)(C)N)nc12
• InChI: InChI=1S/C21H27FN6.CH4S/c1-14-12-25-28-10-7-19(26-20(14)28)27-9-4-5-18(27)16-11-15(22)13-24-17(16)6-8-21(2,3)23;1-2/h7,10-13,18H,4-6,8-9,23H2,1-3H3;2H,1H3
• InChIKey: QXWOMUQRLFFZSS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 72.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol?

The IUPAC name of 4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol (CID 142338929) is 4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol.

What is the SMILES notation for 4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol?

The canonical SMILES for 4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol is CS.Cc1cnn2ccc(N3CCCC3c3cc(F)cnc3CCC(C)(C)N)nc12.

What is the InChIKey of 4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol?

The InChIKey is QXWOMUQRLFFZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6.CH4S/c1-14-12-25-28-10-7-19(26-20(14)28)27-9-4-5-18(27)16-11-15(22)13-24-17(16)6-8-21(2,3)23;1-2/h7,10-13,18H,4-6,8-9,23H2,1-3H3;2H,1H3.

What are the key properties of 4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol?

4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol has a molecular weight of 430.60 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol is sourced from PubChem (CID 142338929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).