2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide

C30H41ClN6O4 — CID 153192247

About 2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide

2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide (PubChem CID 153192247) has the molecular formula C30H41ClN6O4 and a molecular weight of 585.15 g/mol. Its IUPAC name is 2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide.

Molecular Properties

• Compound Name: 2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide
• PubChem CID: 153192247
• Molecular Formula: C30H41ClN6O4
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.29
• IUPAC Name: 2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide
• SMILES: CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC4(CCN(C(=O)N(C)C)C4)C3)n2)c1
• InChI: InChI=1S/C30H41ClN6O4/c1-7-8-21(39)14-41-22-9-10-24(31)23(13-22)27-33-26(25(19(3)32)20(4)38)18(2)28(34-27)37-16-30(17-37)11-12-36(15-30)29(40)35(5)6/h9-10,13,21,39H,7-8,11-12,14-17,32H2,1-6H3/t21-/m1/s1
• InChIKey: HTMJUWOUZYFKMY-OAQYLSRUSA-N
• XLogP: 4.12
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.15
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide?

The IUPAC name of 2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide (CID 153192247) is 2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide.

What is the SMILES notation for 2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide?

The canonical SMILES for 2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC4(CCN(C(=O)N(C)C)C4)C3)n2)c1.

What is the InChIKey of 2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide?

The InChIKey is HTMJUWOUZYFKMY-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H41ClN6O4/c1-7-8-21(39)14-41-22-9-10-24(31)23(13-22)27-33-26(25(19(3)32)20(4)38)18(2)28(34-27)37-16-30(17-37)11-12-36(15-30)29(40)35(5)6/h9-10,13,21,39H,7-8,11-12,14-17,32H2,1-6H3/t21-/m1/s1.

What are the key properties of 2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide?

2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide has a molecular weight of 585.15 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide is sourced from PubChem (CID 153192247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).