N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide

C₁₅H₁₉FN₆OS — CID 128994041

About N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide

N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 128994041) has the molecular formula C₁₅H₁₉FN₆OS and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 128994041
• Molecular Formula: C₁₅H₁₉FN₆OS
• Molecular Weight: 350.42 g/mol
• Exact Mass: 350.13
• IUPAC Name: N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: CN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNC(=O)c2cscn2)n1
• InChI: InChI=1S/C15H19FN6OS/c1-21(2)15-17-4-3-13(20-15)22-7-10(16)5-11(22)6-18-14(23)12-8-24-9-19-12/h3-4,8-11H,5-7H2,1-2H3,(H,18,23)/t10-,11-/m0/s1
• InChIKey: KVKSGAVWOLINDI-QWRGUYRKSA-N
• XLogP: 1.35
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.42
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide (CID 128994041) is N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide is CN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNC(=O)c2cscn2)n1.

What is the InChIKey of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is KVKSGAVWOLINDI-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H19FN6OS/c1-21(2)15-17-4-3-13(20-15)22-7-10(16)5-11(22)6-18-14(23)12-8-24-9-19-12/h3-4,8-11H,5-7H2,1-2H3,(H,18,23)/t10-,11-/m0/s1.

What are the key properties of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide?

N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 128994041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 128994041 — identifiers, structure, computed properties (public domain)

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