1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide

C31H40N6O5S — CID 155401831

About 1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide

1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide (PubChem CID 155401831) has the molecular formula C31H40N6O5S and a molecular weight of 608.77 g/mol. Its IUPAC name is 1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: 1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide
• PubChem CID: 155401831
• Molecular Formula: C31H40N6O5S
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.28
• IUPAC Name: 1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide
• SMILES: CC[C@H]1COCCN1c1cc(CS(=O)(=O)N(C)Cc2ccc(OC)cc2)nc(-c2ccc3[nH]c(COC(C)C)cc3n2)n1
• InChI: InChI=1S/C31H40N6O5S/c1-6-25-19-41-14-13-37(25)30-16-24(20-43(38,39)36(4)17-22-7-9-26(40-5)10-8-22)33-31(35-30)28-12-11-27-29(34-28)15-23(32-27)18-42-21(2)3/h7-12,15-16,21,25,32H,6,13-14,17-20H2,1-5H3/t25-/m0/s1
• InChIKey: YWKPLVFKOLGBPA-VWLOTQADSA-N
• XLogP: 4.53
• TPSA: 122.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide?

The IUPAC name of 1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide (CID 155401831) is 1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide.

What is the SMILES notation for 1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide?

The canonical SMILES for 1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide is CC[C@H]1COCCN1c1cc(CS(=O)(=O)N(C)Cc2ccc(OC)cc2)nc(-c2ccc3[nH]c(COC(C)C)cc3n2)n1.

What is the InChIKey of 1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide?

The InChIKey is YWKPLVFKOLGBPA-VWLOTQADSA-N. The full InChI is InChI=1S/C31H40N6O5S/c1-6-25-19-41-14-13-37(25)30-16-24(20-43(38,39)36(4)17-22-7-9-26(40-5)10-8-22)33-31(35-30)28-12-11-27-29(34-28)15-23(32-27)18-42-21(2)3/h7-12,15-16,21,25,32H,6,13-14,17-20H2,1-5H3/t25-/m0/s1.

What are the key properties of 1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide?

1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide has a molecular weight of 608.77 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 155401831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).