5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C27H35N9O3S — CID 59244295

About 5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 59244295) has the molecular formula C27H35N9O3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 59244295
• Molecular Formula: C27H35N9O3S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.26
• IUPAC Name: 5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: CCN1CCN(S(=O)(=O)c2ccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c(C)c2)CC1
• InChI: InChI=1S/C27H35N9O3S/c1-3-33-8-10-35(11-9-33)40(37,38)21-4-5-23(19(2)16-21)36-7-6-22-24(20-17-29-26(28)30-18-20)31-27(32-25(22)36)34-12-14-39-15-13-34/h4-5,16-18H,3,6-15H2,1-2H3,(H2,28,29,30)
• InChIKey: KSDVNZJXEKARTI-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 133.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 59244295) is 5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is CCN1CCN(S(=O)(=O)c2ccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c(C)c2)CC1.

What is the InChIKey of 5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is KSDVNZJXEKARTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O3S/c1-3-33-8-10-35(11-9-33)40(37,38)21-4-5-23(19(2)16-21)36-7-6-22-24(20-17-29-26(28)30-18-20)31-27(32-25(22)36)34-12-14-39-15-13-34/h4-5,16-18H,3,6-15H2,1-2H3,(H2,28,29,30).

What are the key properties of 5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 565.70 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[4-(4-ethylpiperazin-1-yl)sulfonyl-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 59244295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).