benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate

C29H34FN7O2 — CID 156703078

IUPACbenzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
SMILESCCCCNc1ncc2c(Nc3ccc(F)cc3)nn(C3CCC(NC(=O)OCc4ccccc4)CC3)c2n1
InChIInChI=1S/C29H34FN7O2/c1-2-3-17-31-28-32-18-25-26(33-22-11-9-21(30)10-12-22)36-37(27(25)35-28)24-15-13-23(14-16-24)34-29(38)39-19-20-7-5-4-6-8-20/h4-12,18,23-24H,2-3,13-17,19H2,1H3,(H,33,36)(H,34,38)(H,31,32,35)
InChIKeyIFESDBRJXDCBQI-UHFFFAOYSA-N
MW531.64 g/mol
LogP6.33
Rot. Bonds10

About benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate

benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate (PubChem CID 156703078) has the molecular formula C29H34FN7O2 and a molecular weight of 531.64 g/mol. Its IUPAC name is benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
PubChem CID156703078
Molecular FormulaC29H34FN7O2
Molecular Weight531.64 g/mol
Exact Mass531.28
IUPAC Namebenzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
SMILESCCCCNc1ncc2c(Nc3ccc(F)cc3)nn(C3CCC(NC(=O)OCc4ccccc4)CC3)c2n1
InChIInChI=1S/C29H34FN7O2/c1-2-3-17-31-28-32-18-25-26(33-22-11-9-21(30)10-12-22)36-37(27(25)35-28)24-15-13-23(14-16-24)34-29(38)39-19-20-7-5-4-6-8-20/h4-12,18,23-24H,2-3,13-17,19H2,1H3,(H,33,36)(H,34,38)(H,31,32,35)
InChIKeyIFESDBRJXDCBQI-UHFFFAOYSA-N
XLogP6.33
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate with MolForge

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Related Compounds

1-(4-(4-(3,6-dihydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(2-fluoroethyl)urea
CID 44156157
(1S,2R)-1-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol
CID 15667134
benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 23646546
5-[1-(2-Fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-1,3,4-oxadiazol-2(3H)-one
CID 25016454
1-(4-(4-(3,6-dihydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-methylurea
CID 44156156
benzyl N-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate
CID 145950016
1-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16033900
1-(2-benzyl-6-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea
CID 46238068
ethyl 4-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperidinecarboxylate
CID 1308631
benzyl N-[6-[[(1R)-1-phenylethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
CID 118395360
benzyl N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]carbamate
CID 118537205
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 124121297

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate (CID 156703078) is benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate is CCCCNc1ncc2c(Nc3ccc(F)cc3)nn(C3CCC(NC(=O)OCc4ccccc4)CC3)c2n1.
What is the InChIKey of benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate?
The InChIKey is IFESDBRJXDCBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O2/c1-2-3-17-31-28-32-18-25-26(33-22-11-9-21(30)10-12-22)36-37(27(25)35-28)24-15-13-23(14-16-24)34-29(38)39-19-20-7-5-4-6-8-20/h4-12,18,23-24H,2-3,13-17,19H2,1H3,(H,33,36)(H,34,38)(H,31,32,35).
What are the key properties of benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate?
benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate has a molecular weight of 531.64 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[6-(butylamino)-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 156703078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).