benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C24H24ClN7O3 — CID 20666570

IUPACbenzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1[nH]nc2ncnc(Nc3cccc(Cl)c3)c12
InChIInChI=1S/C24H24ClN7O3/c1-14(2)19(29-24(34)35-12-15-7-4-3-5-8-15)23(33)30-22-18-20(26-13-27-21(18)31-32-22)28-17-10-6-9-16(25)11-17/h3-11,13-14,19H,12H2,1-2H3,(H,29,34)(H3,26,27,28,30,31,32,33)/t19-/m0/s1
InChIKeyNHVFUGVOZKUGSO-IBGZPJMESA-N
MW493.96 g/mol
LogP4.64
Rot. Bonds8

About benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 20666570) has the molecular formula C24H24ClN7O3 and a molecular weight of 493.96 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID20666570
Molecular FormulaC24H24ClN7O3
Molecular Weight493.96 g/mol
Exact Mass493.16
IUPAC Namebenzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1[nH]nc2ncnc(Nc3cccc(Cl)c3)c12
InChIInChI=1S/C24H24ClN7O3/c1-14(2)19(29-24(34)35-12-15-7-4-3-5-8-15)23(33)30-22-18-20(26-13-27-21(18)31-32-22)28-17-10-6-9-16(25)11-17/h3-11,13-14,19H,12H2,1-2H3,(H,29,34)(H3,26,27,28,30,31,32,33)/t19-/m0/s1
InChIKeyNHVFUGVOZKUGSO-IBGZPJMESA-N
XLogP4.64
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.96
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate
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benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
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3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
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CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 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) is benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1[nH]nc2ncnc(Nc3cccc(Cl)c3)c12.
What is the InChIKey of benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NHVFUGVOZKUGSO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24ClN7O3/c1-14(2)19(29-24(34)35-12-15-7-4-3-5-8-15)23(33)30-22-18-20(26-13-27-21(18)31-32-22)28-17-10-6-9-16(25)11-17/h3-11,13-14,19H,12H2,1-2H3,(H,29,34)(H3,26,27,28,30,31,32,33)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 493.96 g/mol, XLogP of 4.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 20666570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).