benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C48H66N16O2 — CID 159134675

IUPACbenzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(N)cc(C4CN(C(=O)OCc5ccccc5)CCN4CCC(C)(C)C)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(C4CNCCN4CCC(C)(C)C)nc23)cn1
InChIInChI=1S/C28H36N8O2.C20H30N8/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;1-20(2,3)5-7-27-8-6-22-12-17(27)16-9-18(21)28-19(25-16)15(11-24-28)14-10-23-26(4)13-14/h5-9,14-17,24H,10-13,18-19,29H2,1-4H3;9-11,13,17,22H,5-8,12,21H2,1-4H3
InChIKeyKHIIHCUXKBZGLY-UHFFFAOYSA-N
MW899.17 g/mol
LogP6.24
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;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 159134675) has the molecular formula C48H66N16O2 and a molecular weight of 899.17 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;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

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;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID159134675
Molecular FormulaC48H66N16O2
Molecular Weight899.17 g/mol
Exact Mass898.56
IUPAC Namebenzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(N)cc(C4CN(C(=O)OCc5ccccc5)CCN4CCC(C)(C)C)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(C4CNCCN4CCC(C)(C)C)nc23)cn1
InChIInChI=1S/C28H36N8O2.C20H30N8/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;1-20(2,3)5-7-27-8-6-22-12-17(27)16-9-18(21)28-19(25-16)15(11-24-28)14-10-23-26(4)13-14/h5-9,14-17,24H,10-13,18-19,29H2,1-4H3;9-11,13,17,22H,5-8,12,21H2,1-4H3
InChIKeyKHIIHCUXKBZGLY-UHFFFAOYSA-N
XLogP6.24
TPSA196.11 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.17
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

(R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2-phenylethyl ((S)-3-methyl-2-oxoimidazolidin-4-yl)methylcarbamate (24)
CID 86766006
US9999619, Example 389
CID 53379453
US10640495, Example I-371
CID 135226375
US10640495, Example I-413
CID 135226383
US10640495, Example I-490
CID 135226425
US10640495, Example I-491
CID 135226427
(+/-)-benzyl 4-(2-fluoro-1-{[4-(7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]methyl}ethyl)piperazine-1-carboxylate
CID 67054988
(+/-)-benzyl 4-{3-fluoro-2-[4-(7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propyl}piperazine-1-carboxylate
CID 67054994
Benzyl 2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 68444934
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

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;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
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;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 159134675) is benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
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;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
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;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is Cn1cc(-c2cnn3c(N)cc(C4CN(C(=O)OCc5ccccc5)CCN4CCC(C)(C)C)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(C4CNCCN4CCC(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;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KHIIHCUXKBZGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2.C20H30N8/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;1-20(2,3)5-7-27-8-6-22-12-17(27)16-9-18(21)28-19(25-16)15(11-24-28)14-10-23-26(4)13-14/h5-9,14-17,24H,10-13,18-19,29H2,1-4H3;9-11,13,17,22H,5-8,12,21H2,1-4H3.
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;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
benzyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxylate;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 899.17 g/mol, XLogP of 6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 17 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;5-[1-(3,3-dimethylbutyl)piperazin-2-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 159134675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).