N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide

C22H24FN7O3S — CID 135129301

About N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide

N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (PubChem CID 135129301) has the molecular formula C22H24FN7O3S and a molecular weight of 485.55 g/mol. Its IUPAC name is N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
• PubChem CID: 135129301
• Molecular Formula: C22H24FN7O3S
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.16
• IUPAC Name: N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
• SMILES: Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NCCF)cs4)nc(OC4CCOCC4)c32)cn1
• InChI: InChI=1S/C22H24FN7O3S/c1-29-12-15(11-25-29)30-7-2-17-19(30)21(33-16-3-8-32-9-4-16)28-22(26-17)27-18-10-14(13-34-18)20(31)24-6-5-23/h2,7,10-13,16H,3-6,8-9H2,1H3,(H,24,31)(H,26,27,28)
• InChIKey: IEQRHYGVBMIBCC-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

The IUPAC name of N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (CID 135129301) is N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.

What is the SMILES notation for N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

The canonical SMILES for N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NCCF)cs4)nc(OC4CCOCC4)c32)cn1.

What is the InChIKey of N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

The InChIKey is IEQRHYGVBMIBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O3S/c1-29-12-15(11-25-29)30-7-2-17-19(30)21(33-16-3-8-32-9-4-16)28-22(26-17)27-18-10-14(13-34-18)20(31)24-6-5-23/h2,7,10-13,16H,3-6,8-9H2,1H3,(H,24,31)(H,26,27,28).

What are the key properties of N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide has a molecular weight of 485.55 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 135129301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).