tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate

C23H24ClN7O2 — CID 21190695

IUPACtert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C23H24ClN7O2/c1-23(2,3)33-22(32)25-12-14-6-4-8-16(10-14)29-21-18-19(26-13-27-20(18)30-31-21)28-17-9-5-7-15(24)11-17/h4-11,13H,12H2,1-3H3,(H,25,32)(H3,26,27,28,29,30,31)
InChIKeyVXUGPJVLUQCTRO-UHFFFAOYSA-N
MW465.95 g/mol
LogP5.52
Rot. Bonds6

About tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate

tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate (PubChem CID 21190695) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate
PubChem CID21190695
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC Nametert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C23H24ClN7O2/c1-23(2,3)33-22(32)25-12-14-6-4-8-16(10-14)29-21-18-19(26-13-27-20(18)30-31-21)28-17-9-5-7-15(24)11-17/h4-11,13H,12H2,1-3H3,(H,25,32)(H3,26,27,28,29,30,31)
InChIKeyVXUGPJVLUQCTRO-UHFFFAOYSA-N
XLogP5.52
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.95
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
CID 110452782
N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide
CID 19610552
N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide
CID 19610587
benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 20666570
3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
CID 19610615
N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide
CID 19610633
methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride
CID 19610621
tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate
CID 86673154
tert-butyl N-[[3-(2,3-dimethylbutan-2-yloxyamino)phenyl]methyl]carbamate
CID 166686967
3-N-[[3-(aminomethyl)phenyl]methyl]-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 67630614
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate (CID 21190695) is tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1.
What is the InChIKey of tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate?
The InChIKey is VXUGPJVLUQCTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-23(2,3)33-22(32)25-12-14-6-4-8-16(10-14)29-21-18-19(26-13-27-20(18)30-31-21)28-17-9-5-7-15(24)11-17/h4-11,13H,12H2,1-3H3,(H,25,32)(H3,26,27,28,29,30,31).
What are the key properties of tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate has a molecular weight of 465.95 g/mol, XLogP of 5.52, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 21190695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).