tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen

C28H37N5O3 — CID 178155502

IUPACtert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen
SMILESCC(C)(C)OC(=O)c1ccc(Nc2ncc3cc(C(=O)N4CCCCC4)n(C4CCCC4)c3n2)cc1.[H][H]
InChIInChI=1S/C28H35N5O3.H2/c1-28(2,3)36-26(35)19-11-13-21(14-12-19)30-27-29-18-20-17-23(25(34)32-15-7-4-8-16-32)33(24(20)31-27)22-9-5-6-10-22;/h11-14,17-18,22H,4-10,15-16H2,1-3H3,(H,29,30,31);1H
InChIKeyWSUVTAQLJNMFFI-UHFFFAOYSA-N
MW491.64 g/mol
LogP6.12
Rot. Bonds5

About tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen

tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen (PubChem CID 178155502) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen
PubChem CID178155502
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Nametert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen
SMILESCC(C)(C)OC(=O)c1ccc(Nc2ncc3cc(C(=O)N4CCCCC4)n(C4CCCC4)c3n2)cc1.[H][H]
InChIInChI=1S/C28H35N5O3.H2/c1-28(2,3)36-26(35)19-11-13-21(14-12-19)30-27-29-18-20-17-23(25(34)32-15-7-4-8-16-32)33(24(20)31-27)22-9-5-6-10-22;/h11-14,17-18,22H,4-10,15-16H2,1-3H3,(H,29,30,31);1H
InChIKeyWSUVTAQLJNMFFI-UHFFFAOYSA-N
XLogP6.12
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen with MolForge

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Related Compounds

2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155437
methyl 7-cyclopentyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 150264377
tert-butyl 5-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67354533
7-cycloheptyl-2-[[5-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 123229471
7-cyclopentyl-2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175224025
tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate
CID 156789713
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 155458493
tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate
CID 67356766
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 155458479
tert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate
CID 126480583
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909
7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen?
The IUPAC name of tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen (CID 178155502) is tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen.
What is the SMILES notation for tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen?
The canonical SMILES for tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen is CC(C)(C)OC(=O)c1ccc(Nc2ncc3cc(C(=O)N4CCCCC4)n(C4CCCC4)c3n2)cc1.[H][H].
What is the InChIKey of tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen?
The InChIKey is WSUVTAQLJNMFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3.H2/c1-28(2,3)36-26(35)19-11-13-21(14-12-19)30-27-29-18-20-17-23(25(34)32-15-7-4-8-16-32)33(24(20)31-27)22-9-5-6-10-22;/h11-14,17-18,22H,4-10,15-16H2,1-3H3,(H,29,30,31);1H.
What are the key properties of tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen?
tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen has a molecular weight of 491.64 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen is sourced from PubChem (CID 178155502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).