[1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate

C21H21ClFN5O4S2 — CID 90458494

About [1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate

[1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate (PubChem CID 90458494) has the molecular formula C21H21ClFN5O4S2 and a molecular weight of 526.02 g/mol. Its IUPAC name is [1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate
• PubChem CID: 90458494
• Molecular Formula: C21H21ClFN5O4S2
• Molecular Weight: 526.02 g/mol
• Exact Mass: 525.07
• IUPAC Name: [1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate
• SMILES: C[C@H](Nc1ncc(F)c(N2C(=O)CCC2COS(C)(=O)=O)n1)c1cnc(-c2ccc(Cl)cc2)s1
• InChI: InChI=1S/C21H21ClFN5O4S2/c1-12(17-10-24-20(33-17)13-3-5-14(22)6-4-13)26-21-25-9-16(23)19(27-21)28-15(7-8-18(28)29)11-32-34(2,30)31/h3-6,9-10,12,15H,7-8,11H2,1-2H3,(H,25,26,27)/t12-,15?/m0/s1
• InChIKey: CCVRJBQQLBPATJ-SFVWDYPZSA-N
• XLogP: 4.04
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.02
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate?

The IUPAC name of [1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate (CID 90458494) is [1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate.

What is the SMILES notation for [1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate?

The canonical SMILES for [1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate is C[C@H](Nc1ncc(F)c(N2C(=O)CCC2COS(C)(=O)=O)n1)c1cnc(-c2ccc(Cl)cc2)s1.

What is the InChIKey of [1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate?

The InChIKey is CCVRJBQQLBPATJ-SFVWDYPZSA-N. The full InChI is InChI=1S/C21H21ClFN5O4S2/c1-12(17-10-24-20(33-17)13-3-5-14(22)6-4-13)26-21-25-9-16(23)19(27-21)28-15(7-8-18(28)29)11-32-34(2,30)31/h3-6,9-10,12,15H,7-8,11H2,1-2H3,(H,25,26,27)/t12-,15?/m0/s1.

What are the key properties of [1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate?

[1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate has a molecular weight of 526.02 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-oxopyrrolidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 90458494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).