benzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate

C30H37N7O3 — CID 56603024

IUPACbenzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate
SMILESCc1ccc(-c2nn(C(C)(C)CNC(=O)CCCCCNC(=O)OCc3ccccc3)c3ncnc(N)c23)cc1
InChIInChI=1S/C30H37N7O3/c1-21-13-15-23(16-14-21)26-25-27(31)34-20-35-28(25)37(36-26)30(2,3)19-33-24(38)12-8-5-9-17-32-29(39)40-18-22-10-6-4-7-11-22/h4,6-7,10-11,13-16,20H,5,8-9,12,17-19H2,1-3H3,(H,32,39)(H,33,38)(H2,31,34,35)
InChIKeyBPEVBPLZMFQLRE-UHFFFAOYSA-N
MW543.67 g/mol
LogP4.72
Rot. Bonds12

About benzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate

benzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate (PubChem CID 56603024) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is benzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate
PubChem CID56603024
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Namebenzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate
SMILESCc1ccc(-c2nn(C(C)(C)CNC(=O)CCCCCNC(=O)OCc3ccccc3)c3ncnc(N)c23)cc1
InChIInChI=1S/C30H37N7O3/c1-21-13-15-23(16-14-21)26-25-27(31)34-20-35-28(25)37(36-26)30(2,3)19-33-24(38)12-8-5-9-17-32-29(39)40-18-22-10-6-4-7-11-22/h4,6-7,10-11,13-16,20H,5,8-9,12,17-19H2,1-3H3,(H,32,39)(H,33,38)(H2,31,34,35)
InChIKeyBPEVBPLZMFQLRE-UHFFFAOYSA-N
XLogP4.72
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate (CID 56603024) is benzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate is Cc1ccc(-c2nn(C(C)(C)CNC(=O)CCCCCNC(=O)OCc3ccccc3)c3ncnc(N)c23)cc1.
What is the InChIKey of benzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate?
The InChIKey is BPEVBPLZMFQLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-21-13-15-23(16-14-21)26-25-27(31)34-20-35-28(25)37(36-26)30(2,3)19-33-24(38)12-8-5-9-17-32-29(39)40-18-22-10-6-4-7-11-22/h4,6-7,10-11,13-16,20H,5,8-9,12,17-19H2,1-3H3,(H,32,39)(H,33,38)(H2,31,34,35).
What are the key properties of benzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate?
benzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate has a molecular weight of 543.67 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 56603024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).