methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate

C32H39N9O3 — CID 167444298

IUPACmethyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Nc3ncc4c(Nc5cc(C(=O)NCCN6CCCC6(C)C)cnc5C)nn(C)c4n3)c2)CC1
InChIInChI=1S/C32H39N9O3/c1-20-25(16-21(18-34-20)28(42)33-13-15-41-14-7-10-31(41,2)3)37-26-24-19-35-30(38-27(24)40(4)39-26)36-23-9-6-8-22(17-23)32(11-12-32)29(43)44-5/h6,8-9,16-19H,7,10-15H2,1-5H3,(H,33,42)(H,37,39)(H,35,36,38)
InChIKeyQFXMHVRSFMYVSQ-UHFFFAOYSA-N
MW597.72 g/mol
LogP4.36
Rot. Bonds10

About methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate

methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate (PubChem CID 167444298) has the molecular formula C32H39N9O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate
PubChem CID167444298
Molecular FormulaC32H39N9O3
Molecular Weight597.72 g/mol
Exact Mass597.32
IUPAC Namemethyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Nc3ncc4c(Nc5cc(C(=O)NCCN6CCCC6(C)C)cnc5C)nn(C)c4n3)c2)CC1
InChIInChI=1S/C32H39N9O3/c1-20-25(16-21(18-34-20)28(42)33-13-15-41-14-7-10-31(41,2)3)37-26-24-19-35-30(38-27(24)40(4)39-26)36-23-9-6-8-22(17-23)32(11-12-32)29(43)44-5/h6,8-9,16-19H,7,10-15H2,1-5H3,(H,33,42)(H,37,39)(H,35,36,38)
InChIKeyQFXMHVRSFMYVSQ-UHFFFAOYSA-N
XLogP4.36
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

5-[[6-[(6-amino-3-pyridinyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide
CID 167444363
5-[[6-[(1,3-dimethylpyrazol-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methylpyridine-3-carboxamide
CID 167444167
6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(7-oxa-4-azaspiro[2.5]octan-4-yl)ethyl]pyridine-3-carboxamide
CID 167444117
2-(2,2-dimethylpyrrolidin-1-yl)-N-[6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-pyridinyl]acetamide
CID 167444193
6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-(4-oxa-7-azaspiro[2.5]octan-7-yl)ethyl]pyridine-3-carboxamide
CID 167444171
6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
CID 167444177
N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide
CID 167444088
N-[2-[(2R)-2-ethylmorpholin-4-yl]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide
CID 167444268
ethyl 6-methyl-5-[[1-methyl-6-(pyridin-4-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxylate
CID 167444156
methyl 5-[[6-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxylate
CID 167444324
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[(E)-3-methoxyprop-1-enyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547209
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide;hydrochloride
CID 121292600

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate (CID 167444298) is methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2cccc(Nc3ncc4c(Nc5cc(C(=O)NCCN6CCCC6(C)C)cnc5C)nn(C)c4n3)c2)CC1.
What is the InChIKey of methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is QFXMHVRSFMYVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O3/c1-20-25(16-21(18-34-20)28(42)33-13-15-41-14-7-10-31(41,2)3)37-26-24-19-35-30(38-27(24)40(4)39-26)36-23-9-6-8-22(17-23)32(11-12-32)29(43)44-5/h6,8-9,16-19H,7,10-15H2,1-5H3,(H,33,42)(H,37,39)(H,35,36,38).
What are the key properties of methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate?
methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 597.72 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 167444298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).