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

C25H24ClFN6O2 — CID 156703076

IUPACbenzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
SMILESO=C(NC1CCC(n2nc(Nc3ccc(F)cc3)c3cnc(Cl)nc32)CC1)OCc1ccccc1
InChIInChI=1S/C25H24ClFN6O2/c26-24-28-14-21-22(29-18-8-6-17(27)7-9-18)32-33(23(21)31-24)20-12-10-19(11-13-20)30-25(34)35-15-16-4-2-1-3-5-16/h1-9,14,19-20H,10-13,15H2,(H,29,32)(H,30,34)
InChIKeyLPWNHTVNIKNKLQ-UHFFFAOYSA-N
MW494.96 g/mol
LogP5.77
Rot. Bonds6

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

benzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate (PubChem CID 156703076) has the molecular formula C25H24ClFN6O2 and a molecular weight of 494.96 g/mol. Its IUPAC name is benzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
PubChem CID156703076
Molecular FormulaC25H24ClFN6O2
Molecular Weight494.96 g/mol
Exact Mass494.16
IUPAC Namebenzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
SMILESO=C(NC1CCC(n2nc(Nc3ccc(F)cc3)c3cnc(Cl)nc32)CC1)OCc1ccccc1
InChIInChI=1S/C25H24ClFN6O2/c26-24-28-14-21-22(29-18-8-6-17(27)7-9-18)32-33(23(21)31-24)20-12-10-19(11-13-20)30-25(34)35-15-16-4-2-1-3-5-16/h1-9,14,19-20H,10-13,15H2,(H,29,32)(H,30,34)
InChIKeyLPWNHTVNIKNKLQ-UHFFFAOYSA-N
XLogP5.77
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.96
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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-[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
benzyl [trans-4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)cyclohexyl]carbamate
CID 136341308
(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 145996473
(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(propanoylamino)phenyl]carbamate
CID 137349380
benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate
CID 177375630
(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate
CID 134693840

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate (CID 156703076) is benzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate is O=C(NC1CCC(n2nc(Nc3ccc(F)cc3)c3cnc(Cl)nc32)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate?
The InChIKey is LPWNHTVNIKNKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O2/c26-24-28-14-21-22(29-18-8-6-17(27)7-9-18)32-33(23(21)31-24)20-12-10-19(11-13-20)30-25(34)35-15-16-4-2-1-3-5-16/h1-9,14,19-20H,10-13,15H2,(H,29,32)(H,30,34).
What are the key properties of benzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate?
benzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate has a molecular weight of 494.96 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[6-chloro-3-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 156703076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).