N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide

C29H38ClN7OS — CID 139555788

About N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide

N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide (PubChem CID 139555788) has the molecular formula C29H38ClN7OS and a molecular weight of 568.19 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide
• PubChem CID: 139555788
• Molecular Formula: C29H38ClN7OS
• Molecular Weight: 568.19 g/mol
• Exact Mass: 567.25
• IUPAC Name: N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3N(C)S(C)=O)n2)ccc1N1CCC2(CCN(C)CC2)CC1
• InChI: InChI=1S/C29H38ClN7OS/c1-21-19-22(9-10-25(21)37-17-13-29(14-18-37)11-15-35(2)16-12-29)32-28-31-20-23(30)27(34-28)33-24-7-5-6-8-26(24)36(3)39(4)38/h5-10,19-20H,11-18H2,1-4H3,(H2,31,32,33,34)
• InChIKey: VFNLCXBKFHUPOK-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 76.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.19
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide?

The IUPAC name of N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide (CID 139555788) is N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide?

The canonical SMILES for N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3N(C)S(C)=O)n2)ccc1N1CCC2(CCN(C)CC2)CC1.

What is the InChIKey of N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide?

The InChIKey is VFNLCXBKFHUPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7OS/c1-21-19-22(9-10-25(21)37-17-13-29(14-18-37)11-15-35(2)16-12-29)32-28-31-20-23(30)27(34-28)33-24-7-5-6-8-26(24)36(3)39(4)38/h5-10,19-20H,11-18H2,1-4H3,(H2,31,32,33,34).

What are the key properties of N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide?

N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide has a molecular weight of 568.19 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide is sourced from PubChem (CID 139555788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).