1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one

C34H45ClN6O5S — CID 168750522

About 1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one

1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one (PubChem CID 168750522) has the molecular formula C34H45ClN6O5S and a molecular weight of 685.29 g/mol. Its IUPAC name is 1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one.

Molecular Properties

• Compound Name: 1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one
• PubChem CID: 168750522
• Molecular Formula: C34H45ClN6O5S
• Molecular Weight: 685.29 g/mol
• Exact Mass: 684.29
• IUPAC Name: 1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one
• SMILES: CCCOCCC(=O)N1CC2(CN(CCc3cc(OC)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)cc3C)C2)C1
• InChI: InChI=1S/C34H45ClN6O5S/c1-6-14-46-15-12-31(42)41-21-34(22-41)19-40(20-34)13-11-25-17-29(45-5)28(16-24(25)4)38-33-36-18-26(35)32(39-33)37-27-9-7-8-10-30(27)47(43,44)23(2)3/h7-10,16-18,23H,6,11-15,19-22H2,1-5H3,(H2,36,37,38,39)
• InChIKey: BTTSRDMPUIZCGT-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.29
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one?

The IUPAC name of 1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one (CID 168750522) is 1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one.

What is the SMILES notation for 1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one?

The canonical SMILES for 1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one is CCCOCCC(=O)N1CC2(CN(CCc3cc(OC)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)cc3C)C2)C1.

What is the InChIKey of 1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one?

The InChIKey is BTTSRDMPUIZCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN6O5S/c1-6-14-46-15-12-31(42)41-21-34(22-41)19-40(20-34)13-11-25-17-29(45-5)28(16-24(25)4)38-33-36-18-26(35)32(39-33)37-27-9-7-8-10-30(27)47(43,44)23(2)3/h7-10,16-18,23H,6,11-15,19-22H2,1-5H3,(H2,36,37,38,39).

What are the key properties of 1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one?

1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one has a molecular weight of 685.29 g/mol, XLogP of 5.62, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-propoxypropan-1-one is sourced from PubChem (CID 168750522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).