(3R)-4-[6-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

C29H35N7O3S — CID 155376143

About (3R)-4-[6-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[6-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 155376143) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is (3R)-4-[6-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

• Compound Name: (3R)-4-[6-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
• PubChem CID: 155376143
• Molecular Formula: C29H35N7O3S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.25
• IUPAC Name: (3R)-4-[6-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
• SMILES: CCN1CCN(S(=O)(=O)c2ccc(C)c(-c3cc(N4CCOC[C@H]4C)nc(-c4ccnc5[nH]ccc45)n3)c2)CC1
• InChI: InChI=1S/C29H35N7O3S/c1-4-34-11-13-35(14-12-34)40(37,38)22-6-5-20(2)25(17-22)26-18-27(36-15-16-39-19-21(36)3)33-29(32-26)24-8-10-31-28-23(24)7-9-30-28/h5-10,17-18,21H,4,11-16,19H2,1-3H3,(H,30,31)/t21-/m1/s1
• InChIKey: HILUAOKNLFWVMR-OAQYLSRUSA-N
• XLogP: 3.55
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R)-4-[6-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (CID 155376143) is (3R)-4-[6-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.

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

The canonical SMILES for (3R)-4-[6-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is CCN1CCN(S(=O)(=O)c2ccc(C)c(-c3cc(N4CCOC[C@H]4C)nc(-c4ccnc5[nH]ccc45)n3)c2)CC1.

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

The InChIKey is HILUAOKNLFWVMR-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H35N7O3S/c1-4-34-11-13-35(14-12-34)40(37,38)22-6-5-20(2)25(17-22)26-18-27(36-15-16-39-19-21(36)3)33-29(32-26)24-8-10-31-28-23(24)7-9-30-28/h5-10,17-18,21H,4,11-16,19H2,1-3H3,(H,30,31)/t21-/m1/s1.

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

(3R)-4-[6-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 561.71 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[6-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 155376143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).