3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C38H37N11O2S — CID 71108422

IUPAC3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1cc(C2CNCC(c3nc(-c4ccccc4)sc3-c3cnn4c(N)cc(C5CCCNC5)nc34)C2)nc2c(-c3ccc4c(c3)OCO4)cnn12
InChIInChI=1S/C38H37N11O2S/c39-32-13-28(23-7-4-10-41-15-23)45-37-27(19-44-49(32)37)35-34(47-38(52-35)21-5-2-1-3-6-21)25-11-24(16-42-17-25)29-14-33(40)48-36(46-29)26(18-43-48)22-8-9-30-31(12-22)51-20-50-30/h1-3,5-6,8-9,12-14,18-19,23-25,41-42H,4,7,10-11,15-17,20,39-40H2
InChIKeyILNHUHORUOYHIM-UHFFFAOYSA-N
MW711.86 g/mol
LogP5.45
Rot. Bonds6

About 3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71108422) has the molecular formula C38H37N11O2S and a molecular weight of 711.86 g/mol. Its IUPAC name is 3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71108422
Molecular FormulaC38H37N11O2S
Molecular Weight711.86 g/mol
Exact Mass711.29
IUPAC Name3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1cc(C2CNCC(c3nc(-c4ccccc4)sc3-c3cnn4c(N)cc(C5CCCNC5)nc34)C2)nc2c(-c3ccc4c(c3)OCO4)cnn12
InChIInChI=1S/C38H37N11O2S/c39-32-13-28(23-7-4-10-41-15-23)45-37-27(19-44-49(32)37)35-34(47-38(52-35)21-5-2-1-3-6-21)25-11-24(16-42-17-25)29-14-33(40)48-36(46-29)26(18-43-48)22-8-9-30-31(12-22)51-20-50-30/h1-3,5-6,8-9,12-14,18-19,23-25,41-42H,4,7,10-11,15-17,20,39-40H2
InChIKeyILNHUHORUOYHIM-UHFFFAOYSA-N
XLogP5.45
TPSA167.83 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.86
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70689068
3-(1,3-benzodioxol-5-yl)-N-(2-pyridin-2-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 68782181
3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 126475299
2-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 4862461
2-(Pyrazol-1-yl)-5,6-dimethyl-4-(3,4-methylenedioxyphenethylamino)-thieno-[2,3-d]-pyrimidine
CID 18460029
2-(Pyrazol-1-yl)-5,6,7,8-tetrahydro-4-(3,4-methylenedioxyphenethylamino)-[1]-benzothieno-[2,3-d]-pyrimidine
CID 18460253
2-(Pyrazol-1-yl)-5-methyl-4-(3,4-methylenedioxyphenethylamino)-thieno-[2,3-d]-pyrimidine
CID 18460269
2-(Pyrazol-1-yl)-6-ethyl-4-(3,4-methylenedioxyphenethylamino)-thieno-[2,3-d]-pyrimidine
CID 18460297
2-(Pyrazol-1-yl)-5,6,7,8-tetrahydro-4-(3,4-methylenedioxybenzylamino)-[1]-benzothieno-[2,3-d]-pyrimidine
CID 18460443
2-(Pyrazol-1-yl)-6-methyl-4-(3,4-methylenedioxyphenethylamino)-thieno-[2,3-d]-pyrimidine
CID 18460499
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18686968
3-(1,3-Benzodioxol-5-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 57891297

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 71108422) is 3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is Nc1cc(C2CNCC(c3nc(-c4ccccc4)sc3-c3cnn4c(N)cc(C5CCCNC5)nc34)C2)nc2c(-c3ccc4c(c3)OCO4)cnn12.
What is the InChIKey of 3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ILNHUHORUOYHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N11O2S/c39-32-13-28(23-7-4-10-41-15-23)45-37-27(19-44-49(32)37)35-34(47-38(52-35)21-5-2-1-3-6-21)25-11-24(16-42-17-25)29-14-33(40)48-36(46-29)26(18-43-48)22-8-9-30-31(12-22)51-20-50-30/h1-3,5-6,8-9,12-14,18-19,23-25,41-42H,4,7,10-11,15-17,20,39-40H2.
What are the key properties of 3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 711.86 g/mol, XLogP of 5.45, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]-2-phenyl-1,3-thiazol-5-yl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71108422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).