N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide

C24H28N8O4S — CID 67003460

About N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide

N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide (PubChem CID 67003460) has the molecular formula C24H28N8O4S and a molecular weight of 524.61 g/mol. Its IUPAC name is N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
• PubChem CID: 67003460
• Molecular Formula: C24H28N8O4S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.20
• IUPAC Name: N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
• SMILES: CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(Cc4cccc(O)c4)c3n2)cn1
• InChI: InChI=1S/C24H28N8O4S/c1-37(34,35)32(8-7-30-9-11-36-12-10-30)22-6-5-20(16-25-22)28-24-26-14-19-15-27-31(23(19)29-24)17-18-3-2-4-21(33)13-18/h2-6,13-16,33H,7-12,17H2,1H3,(H,26,28,29)
• InChIKey: BTUQSVQOLQESIZ-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?

The IUPAC name of N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide (CID 67003460) is N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide.

What is the SMILES notation for N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?

The canonical SMILES for N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide is CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(Cc4cccc(O)c4)c3n2)cn1.

What is the InChIKey of N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?

The InChIKey is BTUQSVQOLQESIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O4S/c1-37(34,35)32(8-7-30-9-11-36-12-10-30)22-6-5-20(16-25-22)28-24-26-14-19-15-27-31(23(19)29-24)17-18-3-2-4-21(33)13-18/h2-6,13-16,33H,7-12,17H2,1H3,(H,26,28,29).

What are the key properties of N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?

N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide has a molecular weight of 524.61 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[1-[(3-hydroxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide is sourced from PubChem (CID 67003460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).