3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

C28H34N8O4S — CID 56952425

About 3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 56952425) has the molecular formula C28H34N8O4S and a molecular weight of 578.70 g/mol. Its IUPAC name is 3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 56952425
• Molecular Formula: C28H34N8O4S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.24
• IUPAC Name: 3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: CN(c1ccccc1CNc1nc(Nc2cccc(C(=O)NCCN3CCOCC3)c2)nc2[nH]ccc12)S(C)(=O)=O
• InChI: InChI=1S/C28H34N8O4S/c1-35(41(2,38)39)24-9-4-3-6-21(24)19-31-26-23-10-11-29-25(23)33-28(34-26)32-22-8-5-7-20(18-22)27(37)30-12-13-36-14-16-40-17-15-36/h3-11,18H,12-17,19H2,1-2H3,(H,30,37)(H3,29,31,32,33,34)
• InChIKey: TVMRRZNIHGRNPY-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 144.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 56952425) is 3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is CN(c1ccccc1CNc1nc(Nc2cccc(C(=O)NCCN3CCOCC3)c2)nc2[nH]ccc12)S(C)(=O)=O.

What is the InChIKey of 3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is TVMRRZNIHGRNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4S/c1-35(41(2,38)39)24-9-4-3-6-21(24)19-31-26-23-10-11-29-25(23)33-28(34-26)32-22-8-5-7-20(18-22)27(37)30-12-13-36-14-16-40-17-15-36/h3-11,18H,12-17,19H2,1-2H3,(H,30,37)(H3,29,31,32,33,34).

What are the key properties of 3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 578.70 g/mol, XLogP of 2.77, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 56952425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).