6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine

C22H27N5O4S — CID 150060107

About 6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine

6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine (PubChem CID 150060107) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine
• PubChem CID: 150060107
• Molecular Formula: C22H27N5O4S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.18
• IUPAC Name: 6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine
• SMILES: CC1CC(C)(S(C)(=O)=O)c2nc(-c3ccnc4[nH]ccc34)nc(N3CCOC[C@H]3C)c2O1
• InChI: InChI=1S/C22H27N5O4S/c1-13-12-30-10-9-27(13)21-17-18(22(3,32(4,28)29)11-14(2)31-17)25-20(26-21)16-6-8-24-19-15(16)5-7-23-19/h5-8,13-14H,9-12H2,1-4H3,(H,23,24)/t13-,14?,22?/m1/s1
• InChIKey: DNCQVGMHHNAHAI-JSBZPRQMSA-N
• XLogP: 2.68
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine?

The IUPAC name of 6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine (CID 150060107) is 6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine.

What is the SMILES notation for 6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine?

The canonical SMILES for 6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine is CC1CC(C)(S(C)(=O)=O)c2nc(-c3ccnc4[nH]ccc34)nc(N3CCOC[C@H]3C)c2O1.

What is the InChIKey of 6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine?

The InChIKey is DNCQVGMHHNAHAI-JSBZPRQMSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-13-12-30-10-9-27(13)21-17-18(22(3,32(4,28)29)11-14(2)31-17)25-20(26-21)16-6-8-24-19-15(16)5-7-23-19/h5-8,13-14H,9-12H2,1-4H3,(H,23,24)/t13-,14?,22?/m1/s1.

What are the key properties of 6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine?

6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine has a molecular weight of 457.56 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine is sourced from PubChem (CID 150060107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).