tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate

C27H36N6O4S — CID 58016017

IUPACtert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCc1cn(C2CCCC2)c2nc(Nc3ccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12
InChIInChI=1S/C27H36N6O4S/c1-19-18-33(21-7-5-6-8-21)24-23(19)17-28-25(30-24)29-20-9-11-22(12-10-20)38(35,36)32-15-13-31(14-16-32)26(34)37-27(2,3)4/h9-12,17-18,21H,5-8,13-16H2,1-4H3,(H,28,29,30)
InChIKeyRFAKUVJGONKMOC-UHFFFAOYSA-N
MW540.69 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 58016017) has the molecular formula C27H36N6O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID58016017
Molecular FormulaC27H36N6O4S
Molecular Weight540.69 g/mol
Exact Mass540.25
IUPAC Nametert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCc1cn(C2CCCC2)c2nc(Nc3ccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12
InChIInChI=1S/C27H36N6O4S/c1-19-18-33(21-7-5-6-8-21)24-23(19)17-28-25(30-24)29-20-9-11-22(12-10-20)38(35,36)32-15-13-31(14-16-32)26(34)37-27(2,3)4/h9-12,17-18,21H,5-8,13-16H2,1-4H3,(H,28,29,30)
InChIKeyRFAKUVJGONKMOC-UHFFFAOYSA-N
XLogP4.84
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

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-5-methyl-N-(4-piperidin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 58015910
tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 69443800
tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697
methyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11376429
ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11467300
tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 71201286
tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 58748690
tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one
CID 158763510
tert-butyl 4-[6-[(6-carbamoyl-7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 58015793
tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954614
tert-butyl 4-[6-[(8-cyclopentyl-6-(124I)iodo-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 45113527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate (CID 58016017) is tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate is Cc1cn(C2CCCC2)c2nc(Nc3ccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12.
What is the InChIKey of tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is RFAKUVJGONKMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4S/c1-19-18-33(21-7-5-6-8-21)24-23(19)17-28-25(30-24)29-20-9-11-22(12-10-20)38(35,36)32-15-13-31(14-16-32)26(34)37-27(2,3)4/h9-12,17-18,21H,5-8,13-16H2,1-4H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 540.69 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 58016017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).