5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one

C35H44ClN7O5S — CID 46221315

About 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one (PubChem CID 46221315) has the molecular formula C35H44ClN7O5S and a molecular weight of 710.30 g/mol. Its IUPAC name is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one
• PubChem CID: 46221315
• Molecular Formula: C35H44ClN7O5S
• Molecular Weight: 710.30 g/mol
• Exact Mass: 709.28
• IUPAC Name: 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one
• SMILES: CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C1CCN(C(=O)C3CCCN3C)CC1)C2=O
• InChI: InChI=1S/C35H44ClN7O5S/c1-21(2)48-30-18-25-23(20-43(33(25)44)24-12-15-42(16-13-24)34(45)29-10-8-14-41(29)5)17-28(30)39-35-37-19-26(36)32(40-35)38-27-9-6-7-11-31(27)49(46,47)22(3)4/h6-7,9,11,17-19,21-22,24,29H,8,10,12-16,20H2,1-5H3,(H2,37,38,39,40)
• InChIKey: NSOCYWTTWYMUES-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 137.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.30
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one (CID 46221315) is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one.

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

The canonical SMILES for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one is CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C1CCN(C(=O)C3CCCN3C)CC1)C2=O.

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

The InChIKey is NSOCYWTTWYMUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN7O5S/c1-21(2)48-30-18-25-23(20-43(33(25)44)24-12-15-42(16-13-24)34(45)29-10-8-14-41(29)5)17-28(30)39-35-37-19-26(36)32(40-35)38-27-9-6-7-11-31(27)49(46,47)22(3)4/h6-7,9,11,17-19,21-22,24,29H,8,10,12-16,20H2,1-5H3,(H2,37,38,39,40).

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

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one has a molecular weight of 710.30 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one is sourced from PubChem (CID 46221315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).