3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile

C30H39ClN6O2 — CID 158632267

About 3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile

3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile (PubChem CID 158632267) has the molecular formula C30H39ClN6O2 and a molecular weight of 551.14 g/mol. Its IUPAC name is 3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile
• PubChem CID: 158632267
• Molecular Formula: C30H39ClN6O2
• Molecular Weight: 551.14 g/mol
• Exact Mass: 550.28
• IUPAC Name: 3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile
• SMILES: [H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(CN(CCC#N)C3)C2)c1C
• InChI: InChI=1S/C30H39ClN6O2/c1-6-8-22(38)14-39-23-9-10-25(31)24(13-23)28-34-27(26(19(2)3)21(5)33)20(4)29(35-28)37-17-30(18-37)15-36(16-30)12-7-11-32/h9-10,13,22,33,38H,6-8,12,14-18H2,1-5H3/b33-21+/t22-/m1/s1
• InChIKey: BKSGODMFSDAROO-QZNWDDDSSA-N
• XLogP: 5.51
• TPSA: 109.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.14
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile?

The IUPAC name of 3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile (CID 158632267) is 3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile.

What is the SMILES notation for 3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile?

The canonical SMILES for 3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile is [H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(CN(CCC#N)C3)C2)c1C.

What is the InChIKey of 3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile?

The InChIKey is BKSGODMFSDAROO-QZNWDDDSSA-N. The full InChI is InChI=1S/C30H39ClN6O2/c1-6-8-22(38)14-39-23-9-10-25(31)24(13-23)28-34-27(26(19(2)3)21(5)33)20(4)29(35-28)37-17-30(18-37)15-36(16-30)12-7-11-32/h9-10,13,22,33,38H,6-8,12,14-18H2,1-5H3/b33-21+/t22-/m1/s1.

What are the key properties of 3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile?

3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile has a molecular weight of 551.14 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]propanenitrile is sourced from PubChem (CID 158632267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).