2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide

C19H21N7O — CID 137253779

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide
SMILESCc1c(-c2nn(C(C)(C)C)c3ncnc(N)c23)[nH]c2cc(C(N)=O)ccc12
InChIInChI=1S/C19H21N7O/c1-9-11-6-5-10(17(21)27)7-12(11)24-14(9)15-13-16(20)22-8-23-18(13)26(25-15)19(2,3)4/h5-8,24H,1-4H3,(H2,21,27)(H2,20,22,23)
InChIKeyMZADLZQSQQZVEP-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.72
Rot. Bonds2

About 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide (PubChem CID 137253779) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide
PubChem CID137253779
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide
SMILESCc1c(-c2nn(C(C)(C)C)c3ncnc(N)c23)[nH]c2cc(C(N)=O)ccc12
InChIInChI=1S/C19H21N7O/c1-9-11-6-5-10(17(21)27)7-12(11)24-14(9)15-13-16(20)22-8-23-18(13)26(25-15)19(2,3)4/h5-8,24H,1-4H3,(H2,21,27)(H2,20,22,23)
InChIKeyMZADLZQSQQZVEP-UHFFFAOYSA-N
XLogP2.72
TPSA128.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate
CID 137253896
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide
CID 137253774
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide
CID 138522624
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-yl)-1H-indole-6-carboxamide
CID 138522584
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide
CID 138522582
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dichloro-N-methyl-1H-indole-6-carboxamide
CID 138522531
1-tert-butyl-3-[3-chloro-6-(methoxymethyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 137254472
1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 137249602
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
1-tert-butyl-3-(5-fluoro-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 137254484
methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride
CID 138522632
methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
CID 137253804

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide (CID 137253779) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide.
What is the SMILES notation for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide is Cc1c(-c2nn(C(C)(C)C)c3ncnc(N)c23)[nH]c2cc(C(N)=O)ccc12.
What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide?
The InChIKey is MZADLZQSQQZVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c1-9-11-6-5-10(17(21)27)7-12(11)24-14(9)15-13-16(20)22-8-23-18(13)26(25-15)19(2,3)4/h5-8,24H,1-4H3,(H2,21,27)(H2,20,22,23).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide has a molecular weight of 363.43 g/mol, XLogP of 2.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide is sourced from PubChem (CID 137253779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).