N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide

C32H33FN10O4S — CID 90467430

About N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide

N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide (PubChem CID 90467430) has the molecular formula C32H33FN10O4S and a molecular weight of 672.75 g/mol. Its IUPAC name is N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide
• PubChem CID: 90467430
• Molecular Formula: C32H33FN10O4S
• Molecular Weight: 672.75 g/mol
• Exact Mass: 672.24
• IUPAC Name: N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide
• SMILES: COc1cnc(N2CCN(c3ncnc4c3c(-c3ccc5oc(N)nc5c3)nn4C(C)C)CC2)c(C)c1NS(=O)(=O)c1cccc(F)c1
• InChI: InChI=1S/C32H33FN10O4S/c1-18(2)43-31-26(28(39-43)20-8-9-24-23(14-20)38-32(34)47-24)30(36-17-37-31)42-12-10-41(11-13-42)29-19(3)27(25(46-4)16-35-29)40-48(44,45)22-7-5-6-21(33)15-22/h5-9,14-18H,10-13H2,1-4H3,(H2,34,38)(H,35,40)
• InChIKey: LWSAUHGUZSXKCO-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 170.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.75
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide?

The IUPAC name of N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide (CID 90467430) is N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide.

What is the SMILES notation for N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide?

The canonical SMILES for N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide is COc1cnc(N2CCN(c3ncnc4c3c(-c3ccc5oc(N)nc5c3)nn4C(C)C)CC2)c(C)c1NS(=O)(=O)c1cccc(F)c1.

What is the InChIKey of N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide?

The InChIKey is LWSAUHGUZSXKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN10O4S/c1-18(2)43-31-26(28(39-43)20-8-9-24-23(14-20)38-32(34)47-24)30(36-17-37-31)42-12-10-41(11-13-42)29-19(3)27(25(46-4)16-35-29)40-48(44,45)22-7-5-6-21(33)15-22/h5-9,14-18H,10-13H2,1-4H3,(H2,34,38)(H,35,40).

What are the key properties of N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide?

N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide has a molecular weight of 672.75 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-methoxy-3-methyl-4-pyridinyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 90467430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).