benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C50H60N16O4 — CID 158040050

IUPACbenzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCn1cc(-c2cnn3c(N)cc(C4CN(C(=O)OCc5ccccc5)CCN4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(C4CN(C(=O)OCc5ccccc5)CCN4CCC(C)(C)C)nc23)cn1
InChIInChI=1S/C28H36N8O2.C22H24N8O2/c1-28(2,3)10-11-34-12-13-35(27(37)38-19-20-8-6-5-7-9-20)18-24(34)23-14-25(29)36-26(32-23)22(16-31-36)21-15-30-33(4)17-21;1-28-12-16(10-25-28)17-11-26-30-20(23)9-18(27-21(17)30)19-13-29(8-7-24-19)22(31)32-14-15-5-3-2-4-6-15/h5-9,14-17,24H,10-13,18-19,29H2,1-4H3;2-6,9-12,19,24H,7-8,13-14,23H2,1H3
InChIKeyFIFYAWMIOUDJFF-UHFFFAOYSA-N
MW949.14 g/mol
LogP6.14
Rot. Bonds10

About benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 158040050) has the molecular formula C50H60N16O4 and a molecular weight of 949.14 g/mol. Its IUPAC name is benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID158040050
Molecular FormulaC50H60N16O4
Molecular Weight949.14 g/mol
Exact Mass948.50
IUPAC Namebenzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCn1cc(-c2cnn3c(N)cc(C4CN(C(=O)OCc5ccccc5)CCN4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(C4CN(C(=O)OCc5ccccc5)CCN4CCC(C)(C)C)nc23)cn1
InChIInChI=1S/C28H36N8O2.C22H24N8O2/c1-28(2,3)10-11-34-12-13-35(27(37)38-19-20-8-6-5-7-9-20)18-24(34)23-14-25(29)36-26(32-23)22(16-31-36)21-15-30-33(4)17-21;1-28-12-16(10-25-28)17-11-26-30-20(23)9-18(27-21(17)30)19-13-29(8-7-24-19)22(31)32-14-15-5-3-2-4-6-15/h5-9,14-17,24H,10-13,18-19,29H2,1-4H3;2-6,9-12,19,24H,7-8,13-14,23H2,1H3
InChIKeyFIFYAWMIOUDJFF-UHFFFAOYSA-N
XLogP6.14
TPSA222.41 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.14
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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US10640495, Example I-371
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N-[2-[[[4-[3-[[2-[[[4-[3-[[2-[[3-[[2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]methoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]oxolan-2-yl]methylamino]-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]oxolan-2-yl]methylamino]-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
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benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 118140421
benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 150042279
benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 150042280
benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 152729381
benzyl (2S,5S)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 152729382
benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate
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benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate
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azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane
CID 159569339

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 158040050) is benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is Cn1cc(-c2cnn3c(N)cc(C4CN(C(=O)OCc5ccccc5)CCN4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(C4CN(C(=O)OCc5ccccc5)CCN4CCC(C)(C)C)nc23)cn1.
What is the InChIKey of benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is FIFYAWMIOUDJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2.C22H24N8O2/c1-28(2,3)10-11-34-12-13-35(27(37)38-19-20-8-6-5-7-9-20)18-24(34)23-14-25(29)36-26(32-23)22(16-31-36)21-15-30-33(4)17-21;1-28-12-16(10-25-28)17-11-26-30-20(23)9-18(27-21(17)30)19-13-29(8-7-24-19)22(31)32-14-15-5-3-2-4-6-15/h5-9,14-17,24H,10-13,18-19,29H2,1-4H3;2-6,9-12,19,24H,7-8,13-14,23H2,1H3.
What are the key properties of benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 949.14 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158040050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).