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

C27H35FN6O3 — CID 174192131

IUPAC7-[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
SMILESCNC(=O)CC(CC(C)C)N1CCc2c(-c3ccccc3F)nc(N3CCC4(CN(C(=O)O)C4)C3)nc21
InChIInChI=1S/C27H35FN6O3/c1-17(2)12-18(13-22(35)29-3)34-10-8-20-23(19-6-4-5-7-21(19)28)30-25(31-24(20)34)32-11-9-27(14-32)15-33(16-27)26(36)37/h4-7,17-18H,8-16H2,1-3H3,(H,29,35)(H,36,37)
InChIKeyAWDSHYYJUZKFGL-UHFFFAOYSA-N
MW510.61 g/mol
LogP3.39
Rot. Bonds7

About 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

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 (PubChem CID 174192131) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID174192131
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name7-[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
SMILESCNC(=O)CC(CC(C)C)N1CCc2c(-c3ccccc3F)nc(N3CCC4(CN(C(=O)O)C4)C3)nc21
InChIInChI=1S/C27H35FN6O3/c1-17(2)12-18(13-22(35)29-3)34-10-8-20-23(19-6-4-5-7-21(19)28)30-25(31-24(20)34)32-11-9-27(14-32)15-33(16-27)26(36)37/h4-7,17-18H,8-16H2,1-3H3,(H,29,35)(H,36,37)
InChIKeyAWDSHYYJUZKFGL-UHFFFAOYSA-N
XLogP3.39
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)CC(CC(C)C)N1CCc2c(-c3ccccc3F)nc(N3CCC4(CN(C(=O)O)C4)C3)nc21.
What is the InChIKey of 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?
The InChIKey is AWDSHYYJUZKFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-17(2)12-18(13-22(35)29-3)34-10-8-20-23(19-6-4-5-7-21(19)28)30-25(31-24(20)34)32-11-9-27(14-32)15-33(16-27)26(36)37/h4-7,17-18H,8-16H2,1-3H3,(H,29,35)(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 510.61 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174192131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).