N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

C26H31N7O4S — CID 56953221

About N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 56953221) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 56953221
• Molecular Formula: C26H31N7O4S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.22
• IUPAC Name: N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1nc(NCc2ccccc2N(C)S(C)(=O)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C26H31N7O4S/c1-32(38(3,34)35)22-7-5-4-6-18(22)17-28-25-20-10-11-27-24(20)30-26(31-25)29-21-9-8-19(16-23(21)36-2)33-12-14-37-15-13-33/h4-11,16H,12-15,17H2,1-3H3,(H3,27,28,29,30,31)
• InChIKey: BXAPHLWRYMQLJC-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (CID 56953221) is N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is COc1cc(N2CCOCC2)ccc1Nc1nc(NCc2ccccc2N(C)S(C)(=O)=O)c2cc[nH]c2n1.

What is the InChIKey of N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The InChIKey is BXAPHLWRYMQLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-32(38(3,34)35)22-7-5-4-6-18(22)17-28-25-20-10-11-27-24(20)30-26(31-25)29-21-9-8-19(16-23(21)36-2)33-12-14-37-15-13-33/h4-11,16H,12-15,17H2,1-3H3,(H3,27,28,29,30,31).

What are the key properties of N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 537.65 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 56953221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).