1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide

C25H33N7O3S — CID 16904577

About 1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide

1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 16904577) has the molecular formula C25H33N7O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 16904577
• Molecular Formula: C25H33N7O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.24
• IUPAC Name: 1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide
• SMILES: COc1ccc(N2CC(C(=O)NCCn3ncc4c(NC(C)C)nc(SC(C)C)nc43)CC2=O)cc1
• InChI: InChI=1S/C25H33N7O3S/c1-15(2)28-22-20-13-27-32(23(20)30-25(29-22)36-16(3)4)11-10-26-24(34)17-12-21(33)31(14-17)18-6-8-19(35-5)9-7-18/h6-9,13,15-17H,10-12,14H2,1-5H3,(H,26,34)(H,28,29,30)
• InChIKey: RHGMRNQSGNJLIE-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 16904577) is 1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)NCCn3ncc4c(NC(C)C)nc(SC(C)C)nc43)CC2=O)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The InChIKey is RHGMRNQSGNJLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3S/c1-15(2)28-22-20-13-27-32(23(20)30-25(29-22)36-16(3)4)11-10-26-24(34)17-12-21(33)31(14-17)18-6-8-19(35-5)9-7-18/h6-9,13,15-17H,10-12,14H2,1-5H3,(H,26,34)(H,28,29,30).

What are the key properties of 1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 511.65 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 16904577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).