(2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol

C32H43ClF2N4O3 — CID 158188979

About (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol

(2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol (PubChem CID 158188979) has the molecular formula C32H43ClF2N4O3 and a molecular weight of 605.17 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol
• PubChem CID: 158188979
• Molecular Formula: C32H43ClF2N4O3
• Molecular Weight: 605.17 g/mol
• Exact Mass: 604.30
• IUPAC Name: (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol
• SMILES: [H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(CCC(OCC(F)F)CC3)C2)c1C
• InChI: InChI=1S/C32H43ClF2N4O3/c1-6-7-22(40)15-41-24-8-9-26(33)25(14-24)30-37-29(28(19(2)3)21(5)36)20(4)31(38-30)39-17-32(18-39)12-10-23(11-13-32)42-16-27(34)35/h8-9,14,22-23,27,36,40H,6-7,10-13,15-18H2,1-5H3/b36-21+/t22-/m1/s1
• InChIKey: XQCMMBFSAGASMT-PBNGNPDKSA-N
• XLogP: 7.51
• TPSA: 91.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.17
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

The IUPAC name of (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol (CID 158188979) is (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol.

What is the SMILES notation for (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

The canonical SMILES for (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol is [H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(CCC(OCC(F)F)CC3)C2)c1C.

What is the InChIKey of (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

The InChIKey is XQCMMBFSAGASMT-PBNGNPDKSA-N. The full InChI is InChI=1S/C32H43ClF2N4O3/c1-6-7-22(40)15-41-24-8-9-26(33)25(14-24)30-37-29(28(19(2)3)21(5)36)20(4)31(38-30)39-17-32(18-39)12-10-23(11-13-32)42-16-27(34)35/h8-9,14,22-23,27,36,40H,6-7,10-13,15-18H2,1-5H3/b36-21+/t22-/m1/s1.

What are the key properties of (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

(2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol has a molecular weight of 605.17 g/mol, XLogP of 7.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethoxy)-2-azaspiro[3.5]nonan-2-yl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol is sourced from PubChem (CID 158188979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).