6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one

C29H35IN6O4S — CID 89349452

About 6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one

6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one (PubChem CID 89349452) has the molecular formula C29H35IN6O4S and a molecular weight of 690.61 g/mol. Its IUPAC name is 6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one
• PubChem CID: 89349452
• Molecular Formula: C29H35IN6O4S
• Molecular Weight: 690.61 g/mol
• Exact Mass: 690.15
• IUPAC Name: 6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one
• SMILES: CC(C)Oc1cc2c(cc1Nc1ncc(CI)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCNC1)C2
• InChI: InChI=1S/C29H35IN6O4S/c1-17(2)40-25-11-19-16-36(21-9-10-31-15-21)28(37)22(19)12-24(25)34-29-32-14-20(13-30)27(35-29)33-23-7-5-6-8-26(23)41(38,39)18(3)4/h5-8,11-12,14,17-18,21,31H,9-10,13,15-16H2,1-4H3,(H2,32,33,34,35)
• InChIKey: NBRNMXLVNHUDCH-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.61
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one?

The IUPAC name of 6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one (CID 89349452) is 6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one.

What is the SMILES notation for 6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one?

The canonical SMILES for 6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one is CC(C)Oc1cc2c(cc1Nc1ncc(CI)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCNC1)C2.

What is the InChIKey of 6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one?

The InChIKey is NBRNMXLVNHUDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35IN6O4S/c1-17(2)40-25-11-19-16-36(21-9-10-31-15-21)28(37)22(19)12-24(25)34-29-32-14-20(13-30)27(35-29)33-23-7-5-6-8-26(23)41(38,39)18(3)4/h5-8,11-12,14,17-18,21,31H,9-10,13,15-16H2,1-4H3,(H2,32,33,34,35).

What are the key properties of 6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one?

6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one has a molecular weight of 690.61 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 89349452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).