1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C27H30N6O5 — CID 91171251

IUPAC1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCn1nc(NC2CCc3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)c21
InChIInChI=1S/C27H30N6O5/c1-33-21-19(22(32-33)31-18-5-3-15-12-16(24(35)36)2-4-17(15)18)29-14-30-20(21)23(34)28-13-26-6-9-27(10-7-26,11-8-26)25(37)38/h2,4,12,14,18H,3,5-11,13H2,1H3,(H,28,34)(H,31,32)(H,35,36)(H,37,38)
InChIKeyRQBOAUMQKVMLJF-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.32
Rot. Bonds7

About 1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 91171251) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID91171251
Molecular FormulaC27H30N6O5
Molecular Weight518.57 g/mol
Exact Mass518.23
IUPAC Name1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCn1nc(NC2CCc3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)c21
InChIInChI=1S/C27H30N6O5/c1-33-21-19(22(32-33)31-18-5-3-15-12-16(24(35)36)2-4-17(15)18)29-14-30-20(21)23(34)28-13-26-6-9-27(10-7-26,11-8-26)25(37)38/h2,4,12,14,18H,3,5-11,13H2,1H3,(H,28,34)(H,31,32)(H,35,36)(H,37,38)
InChIKeyRQBOAUMQKVMLJF-UHFFFAOYSA-N
XLogP3.32
TPSA159.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Related Compounds

4-[[[3-(3,3-dimethylbutanoylamino)-1-methylpyrazolo[4,5-d]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 90707204
(1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 90928445
3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461215
1-(cyclopropylamino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 105471083
methyl (1S)-1-[(7-amino-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 143345113
methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride
CID 160698061
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
CID 157286195
3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzoic acid
CID 116530834
4-fluoro-3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]benzoic acid
CID 107682090
(1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 71123383
(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686794

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 91171251) is 1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cn1nc(NC2CCc3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)c21.
What is the InChIKey of 1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is RQBOAUMQKVMLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-33-21-19(22(32-33)31-18-5-3-15-12-16(24(35)36)2-4-17(15)18)29-14-30-20(21)23(34)28-13-26-6-9-27(10-7-26,11-8-26)25(37)38/h2,4,12,14,18H,3,5-11,13H2,1H3,(H,28,34)(H,31,32)(H,35,36)(H,37,38).
What are the key properties of 1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 518.57 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[(4-carboxy-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 91171251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).