2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid

C23H27N7O5 — CID 150314856

IUPAC2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCn1nc(-c2cc3cccc(O)c3n2C(=O)O)c2c(N)ncnc21
InChIInChI=1S/C23H27N7O5/c1-23(2,3)35-21(32)25-9-4-5-10-29-20-16(19(24)26-12-27-20)17(28-29)14-11-13-7-6-8-15(31)18(13)30(14)22(33)34/h6-8,11-12,31H,4-5,9-10H2,1-3H3,(H,25,32)(H,33,34)(H2,24,26,27)
InChIKeyGMJNEZLSAZBHAC-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.57
Rot. Bonds6

About 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid

2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid (PubChem CID 150314856) has the molecular formula C23H27N7O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid
PubChem CID150314856
Molecular FormulaC23H27N7O5
Molecular Weight481.51 g/mol
Exact Mass481.21
IUPAC Name2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCn1nc(-c2cc3cccc(O)c3n2C(=O)O)c2c(N)ncnc21
InChIInChI=1S/C23H27N7O5/c1-23(2,3)35-21(32)25-9-4-5-10-29-20-16(19(24)26-12-27-20)17(28-29)14-11-13-7-6-8-15(31)18(13)30(14)22(33)34/h6-8,11-12,31H,4-5,9-10H2,1-3H3,(H,25,32)(H,33,34)(H2,24,26,27)
InChIKeyGMJNEZLSAZBHAC-UHFFFAOYSA-N
XLogP3.57
TPSA170.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 140938478
1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
CID 159873574
methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
CID 138522710
tert-butyl N-[2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 118063270
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 141299270
3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]propanamide
CID 153358427
tert-butyl N-(4-imidazo[4,5-b]pyridin-3-ylbutyl)carbamate
CID 23562613
7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide
CID 164614749
tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate
CID 121423008
tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate
CID 121459787
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid
CID 70163739

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid?
The IUPAC name of 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid (CID 150314856) is 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid.
What is the SMILES notation for 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid?
The canonical SMILES for 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid is CC(C)(C)OC(=O)NCCCCn1nc(-c2cc3cccc(O)c3n2C(=O)O)c2c(N)ncnc21.
What is the InChIKey of 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid?
The InChIKey is GMJNEZLSAZBHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O5/c1-23(2,3)35-21(32)25-9-4-5-10-29-20-16(19(24)26-12-27-20)17(28-29)14-11-13-7-6-8-15(31)18(13)30(14)22(33)34/h6-8,11-12,31H,4-5,9-10H2,1-3H3,(H,25,32)(H,33,34)(H2,24,26,27).
What are the key properties of 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid?
2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid has a molecular weight of 481.51 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid is sourced from PubChem (CID 150314856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).