2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid

C30H43N7O6S — CID 70330196

About 2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid

2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid (PubChem CID 70330196) has the molecular formula C30H43N7O6S and a molecular weight of 629.78 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid
• PubChem CID: 70330196
• Molecular Formula: C30H43N7O6S
• Molecular Weight: 629.78 g/mol
• Exact Mass: 629.30
• IUPAC Name: 2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid
• SMILES: CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(NC(Cc2ccc(N3C(=O)N(C)C4(CCCCC4)C3=O)cc2)C(=O)O)n1
• InChI: InChI=1S/C30H43N7O6S/c1-7-35(8-2)28-31-19-24(37(20(3)4)44(6,42)43)25(33-28)32-23(26(38)39)18-21-12-14-22(15-13-21)36-27(40)30(34(5)29(36)41)16-10-9-11-17-30/h12-15,19-20,23H,7-11,16-18H2,1-6H3,(H,38,39)(H,31,32,33)
• InChIKey: UVAQLBANZXMVRM-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 156.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.78
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid?

The IUPAC name of 2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid (CID 70330196) is 2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid.

What is the SMILES notation for 2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid?

The canonical SMILES for 2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid is CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(NC(Cc2ccc(N3C(=O)N(C)C4(CCCCC4)C3=O)cc2)C(=O)O)n1.

What is the InChIKey of 2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid?

The InChIKey is UVAQLBANZXMVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O6S/c1-7-35(8-2)28-31-19-24(37(20(3)4)44(6,42)43)25(33-28)32-23(26(38)39)18-21-12-14-22(15-13-21)36-27(40)30(34(5)29(36)41)16-10-9-11-17-30/h12-15,19-20,23H,7-11,16-18H2,1-6H3,(H,38,39)(H,31,32,33).

What are the key properties of 2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid?

2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid has a molecular weight of 629.78 g/mol, XLogP of 3.71, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 70330196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).