N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide

C₂₂H₂₃FN₆O₃S — CID 157237926

About N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide

N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 157237926) has the molecular formula C₂₂H₂₃FN₆O₃S and a molecular weight of 470.53 g/mol. Its IUPAC name is N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 157237926
• Molecular Formula: C₂₂H₂₃FN₆O₃S
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.15
• IUPAC Name: N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide
• SMILES: Cn1cc(-n2ccc3nc(Cc4csc(C(=O)NCCF)c4)nc(O[C@H]4CCOC4)c32)cn1
• InChI: InChI=1S/C22H23FN6O3S/c1-28-11-15(10-25-28)29-6-2-17-20(29)22(32-16-3-7-31-12-16)27-19(26-17)9-14-8-18(33-13-14)21(30)24-5-4-23/h2,6,8,10-11,13,16H,3-5,7,9,12H2,1H3,(H,24,30)/t16-/m0/s1
• InChIKey: AUVZYSOYPFJGDY-INIZCTEOSA-N
• XLogP: 2.67
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide (CID 157237926) is N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide is Cn1cc(-n2ccc3nc(Cc4csc(C(=O)NCCF)c4)nc(O[C@H]4CCOC4)c32)cn1.

What is the InChIKey of N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide?

The InChIKey is AUVZYSOYPFJGDY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23FN6O3S/c1-28-11-15(10-25-28)29-6-2-17-20(29)22(32-16-3-7-31-12-16)27-19(26-17)9-14-8-18(33-13-14)21(30)24-5-4-23/h2,6,8,10-11,13,16H,3-5,7,9,12H2,1H3,(H,24,30)/t16-/m0/s1.

What are the key properties of N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide?

N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 157237926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157237926 — identifiers, structure, computed properties (public domain)

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