tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C39H55N9O3 — CID 177157739

IUPACtert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1CCN(CCCN2CCNCC2)CC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCCC1
InChIInChI=1S/C23H23N5O.C16H32N4O2/c24-22-20-21(16-11-13-19(14-12-16)29-18-9-5-2-6-10-18)27-28(23(20)26-15-25-22)17-7-3-1-4-8-17;1-16(2,3)22-15(21)20-13-11-19(12-14-20)8-4-7-18-9-5-17-6-10-18/h2,5-6,9-15,17H,1,3-4,7-8H2,(H2,24,25,26);17H,4-14H2,1-3H3
InChIKeyCINUVQVYKPYNKD-UHFFFAOYSA-N
MW697.93 g/mol
LogP6.21
Rot. Bonds8

About tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 177157739) has the molecular formula C39H55N9O3 and a molecular weight of 697.93 g/mol. Its IUPAC name is tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Nametert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID177157739
Molecular FormulaC39H55N9O3
Molecular Weight697.93 g/mol
Exact Mass697.44
IUPAC Nametert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1CCN(CCCN2CCNCC2)CC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCCC1
InChIInChI=1S/C23H23N5O.C16H32N4O2/c24-22-20-21(16-11-13-19(14-12-16)29-18-9-5-2-6-10-18)27-28(23(20)26-15-25-22)17-7-3-1-4-8-17;1-16(2,3)22-15(21)20-13-11-19(12-14-20)8-4-7-18-9-5-17-6-10-18/h2,5-6,9-15,17H,1,3-4,7-8H2,(H2,24,25,26);17H,4-14H2,1-3H3
InChIKeyCINUVQVYKPYNKD-UHFFFAOYSA-N
XLogP6.21
TPSA126.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.93
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162719606
tert-butyl 8-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[4.5]decane-2-carboxylate
CID 167206919
4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid
CID 155345368
tert-butyl 6-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 178016170
tert-butyl 4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidine-1-carboxylate
CID 155345344
tert-butyl (3aS,6aR)-5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155345529
tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate
CID 167278582
3-(4-phenoxyphenyl)-1-[1-(1-piperidin-4-ylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139945625
tert-butyl (3R)-3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714484
tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate
CID 126701846
tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate
CID 22347293
tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 22346662

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 177157739) is tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CCN(CCCN2CCNCC2)CC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCCC1.
What is the InChIKey of tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CINUVQVYKPYNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O.C16H32N4O2/c24-22-20-21(16-11-13-19(14-12-16)29-18-9-5-2-6-10-18)27-28(23(20)26-15-25-22)17-7-3-1-4-8-17;1-16(2,3)22-15(21)20-13-11-19(12-14-20)8-4-7-18-9-5-17-6-10-18/h2,5-6,9-15,17H,1,3-4,7-8H2,(H2,24,25,26);17H,4-14H2,1-3H3.
What are the key properties of tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 697.93 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 177157739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).