tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C28H35N9O2 — CID 166545860

IUPACtert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc12
InChIInChI=1S/C28H35N9O2/c1-18-8-7-9-19(2)23(18)32-24-21-17-30-26(33-25(21)35(6)34-24)31-22-11-10-20(16-29-22)36-12-14-37(15-13-36)27(38)39-28(3,4)5/h7-11,16-17H,12-15H2,1-6H3,(H,32,34)(H,29,30,31,33)
InChIKeyPNQFVLSPJFLUAJ-UHFFFAOYSA-N
MW529.65 g/mol
LogP4.92
Rot. Bonds5

About tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 166545860) has the molecular formula C28H35N9O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID166545860
Molecular FormulaC28H35N9O2
Molecular Weight529.65 g/mol
Exact Mass529.29
IUPAC Nametert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc12
InChIInChI=1S/C28H35N9O2/c1-18-8-7-9-19(2)23(18)32-24-21-17-30-26(33-25(21)35(6)34-24)31-22-11-10-20(16-29-22)36-12-14-37(15-13-36)27(38)39-28(3,4)5/h7-11,16-17H,12-15H2,1-6H3,(H,32,34)(H,29,30,31,33)
InChIKeyPNQFVLSPJFLUAJ-UHFFFAOYSA-N
XLogP4.92
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
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-[6-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 10195395
3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 166545794
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 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 122544577
tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 156569510
tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 163381332
tert-butyl 4-[6-[[6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 158343151
tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 172553739
ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate
CID 153319064
4-N-(2,6-dimethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 175425727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 166545860) is tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc12.
What is the InChIKey of tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is PNQFVLSPJFLUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O2/c1-18-8-7-9-19(2)23(18)32-24-21-17-30-26(33-25(21)35(6)34-24)31-22-11-10-20(16-29-22)36-12-14-37(15-13-36)27(38)39-28(3,4)5/h7-11,16-17H,12-15H2,1-6H3,(H,32,34)(H,29,30,31,33).
What are the key properties of tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 529.65 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166545860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).