[(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C31H45F2N7O5 — CID 130418596

IUPAC[(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@@H](CN2CC(F)(F)CC23CCN(C)CC3)O[C@H]1n1ccc2c(/N=C/N(C)C)ncnc21
InChIInChI=1S/C31H45F2N7O5/c1-19(2)28(41)44-23-22(14-39-16-31(32,33)15-30(39)9-12-38(7)13-10-30)43-27(24(23)45-29(42)20(3)4)40-11-8-21-25(36-18-37(5)6)34-17-35-26(21)40/h8,11,17-20,22-24,27H,9-10,12-16H2,1-7H3/b36-18+/t22-,23-,24-,27-/m1/s1
InChIKeyPQZYJDFNBLOKSI-VWRGYYSWSA-N
MW633.74 g/mol
LogP3.49
Rot. Bonds9

About [(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 130418596) has the molecular formula C31H45F2N7O5 and a molecular weight of 633.74 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
PubChem CID130418596
Molecular FormulaC31H45F2N7O5
Molecular Weight633.74 g/mol
Exact Mass633.35
IUPAC Name[(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@@H](CN2CC(F)(F)CC23CCN(C)CC3)O[C@H]1n1ccc2c(/N=C/N(C)C)ncnc21
InChIInChI=1S/C31H45F2N7O5/c1-19(2)28(41)44-23-22(14-39-16-31(32,33)15-30(39)9-12-38(7)13-10-30)43-27(24(23)45-29(42)20(3)4)40-11-8-21-25(36-18-37(5)6)34-17-35-26(21)40/h8,11,17-20,22-24,27H,9-10,12-16H2,1-7H3/b36-18+/t22-,23-,24-,27-/m1/s1
InChIKeyPQZYJDFNBLOKSI-VWRGYYSWSA-N
XLogP3.49
TPSA114.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 130418596) is [(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@@H](CN2CC(F)(F)CC23CCN(C)CC3)O[C@H]1n1ccc2c(/N=C/N(C)C)ncnc21.
What is the InChIKey of [(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The InChIKey is PQZYJDFNBLOKSI-VWRGYYSWSA-N. The full InChI is InChI=1S/C31H45F2N7O5/c1-19(2)28(41)44-23-22(14-39-16-31(32,33)15-30(39)9-12-38(7)13-10-30)43-27(24(23)45-29(42)20(3)4)40-11-8-21-25(36-18-37(5)6)34-17-35-26(21)40/h8,11,17-20,22-24,27H,9-10,12-16H2,1-7H3/b36-18+/t22-,23-,24-,27-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
[(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 633.74 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 130418596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).