(3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine

C28H29N7O3S — CID 155376251

About (3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 155376251) has the molecular formula C28H29N7O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is (3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

• Compound Name: (3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
• PubChem CID: 155376251
• Molecular Formula: C28H29N7O3S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.21
• IUPAC Name: (3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)n[nH]c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
• InChI: InChI=1S/C28H29N7O3S/c1-17-5-7-21(8-6-17)39(36,37)35-12-10-23-22(9-11-29-28(23)35)27-30-24(26-19(3)32-33-20(26)4)15-25(31-27)34-13-14-38-16-18(34)2/h5-12,15,18H,13-14,16H2,1-4H3,(H,32,33)/t18-/m1/s1
• InChIKey: ZUXDFKBCBGOIKG-GOSISDBHSA-N
• XLogP: 4.27
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine?

The IUPAC name of (3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine (CID 155376251) is (3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine.

What is the SMILES notation for (3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine?

The canonical SMILES for (3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine is Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)n[nH]c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.

What is the InChIKey of (3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine?

The InChIKey is ZUXDFKBCBGOIKG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29N7O3S/c1-17-5-7-21(8-6-17)39(36,37)35-12-10-23-22(9-11-29-28(23)35)27-30-24(26-19(3)32-33-20(26)4)15-25(31-27)34-13-14-38-16-18(34)2/h5-12,15,18H,13-14,16H2,1-4H3,(H,32,33)/t18-/m1/s1.

What are the key properties of (3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine?

(3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 543.65 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 155376251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).