tert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C31H40FN5O4 — CID 170548615

IUPACtert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCOC(=O)CC(CC(C)C)n1ccc2c(-c3ccccc3F)nc(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc21
InChIInChI=1S/C31H40FN5O4/c1-20(2)15-21(16-25(38)40-6)37-13-11-23-26(22-9-7-8-10-24(22)32)33-28(34-27(23)37)35-14-12-31(17-35)18-36(19-31)29(39)41-30(3,4)5/h7-11,13,20-21H,12,14-19H2,1-6H3
InChIKeyXFTLZNMBHDBUPC-UHFFFAOYSA-N
MW565.69 g/mol
LogP5.83
Rot. Bonds7

About tert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170548615) has the molecular formula C31H40FN5O4 and a molecular weight of 565.69 g/mol. Its IUPAC name is tert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID170548615
Molecular FormulaC31H40FN5O4
Molecular Weight565.69 g/mol
Exact Mass565.31
IUPAC Nametert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCOC(=O)CC(CC(C)C)n1ccc2c(-c3ccccc3F)nc(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc21
InChIInChI=1S/C31H40FN5O4/c1-20(2)15-21(16-25(38)40-6)37-13-11-23-26(22-9-7-8-10-24(22)32)33-28(34-27(23)37)35-14-12-31(17-35)18-36(19-31)29(39)41-30(3,4)5/h7-11,13,20-21H,12,14-19H2,1-6H3
InChIKeyXFTLZNMBHDBUPC-UHFFFAOYSA-N
XLogP5.83
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Related Compounds

7-[4-(2-fluorophenyl)-7-[5-methyl-1-(methylamino)-1-oxohexan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid
CID 174192131
methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate
CID 167037421
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 134145695
tert-butyl 7-[2-[(5-bromo-3H-pyrrole-2-carbonyl)amino]-6-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89459254
tert-butyl 7-[(7R)-4-(2,3-dimethylphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 170548438
tert-butyl 8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 156821670
tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
CID 146235274
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
tert-butyl 4-[5-(tert-butylamino)-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxylate
CID 50767876
tert-butyl (5R)-7-[3-(hydroxymethyl)quinolin-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 99713936
2-[3-(2-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107140665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 170548615) is tert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is COC(=O)CC(CC(C)C)n1ccc2c(-c3ccccc3F)nc(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc21.
What is the InChIKey of tert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is XFTLZNMBHDBUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O4/c1-20(2)15-21(16-25(38)40-6)37-13-11-23-26(22-9-7-8-10-24(22)32)33-28(34-27(23)37)35-14-12-31(17-35)18-36(19-31)29(39)41-30(3,4)5/h7-11,13,20-21H,12,14-19H2,1-6H3.
What are the key properties of tert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 565.69 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-(2-fluorophenyl)-7-(1-methoxy-5-methyl-1-oxohexan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170548615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).