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

C26H26ClN7O — CID 138522582

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCc4ccccc4)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C26H26ClN7O/c1-26(2,3)34-24-19(23(28)30-14-31-24)21(33-34)22-20(27)17-10-9-16(13-18(17)32-22)25(35)29-12-11-15-7-5-4-6-8-15/h4-10,13-14,32H,11-12H2,1-3H3,(H,29,35)(H2,28,30,31)
InChIKeyHWOLPDYLMLHGIM-UHFFFAOYSA-N
MW488.00 g/mol
LogP4.94
Rot. Bonds5

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide (PubChem CID 138522582) has the molecular formula C26H26ClN7O and a molecular weight of 488.00 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide
PubChem CID138522582
Molecular FormulaC26H26ClN7O
Molecular Weight488.00 g/mol
Exact Mass487.19
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCc4ccccc4)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C26H26ClN7O/c1-26(2,3)34-24-19(23(28)30-14-31-24)21(33-34)22-20(27)17-10-9-16(13-18(17)32-22)25(35)29-12-11-15-7-5-4-6-8-15/h4-10,13-14,32H,11-12H2,1-3H3,(H,29,35)(H2,28,30,31)
InChIKeyHWOLPDYLMLHGIM-UHFFFAOYSA-N
XLogP4.94
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.00
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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)-N-ethyl-3-methyl-1H-indole-6-carboxamide
CID 137253774
1-tert-butyl-3-[3-chloro-6-(methoxymethyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 137254472
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide
CID 137253779
methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate
CID 137253896
methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
CID 137253804
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-butyl-1H-indole-2-carboxamide
CID 135358131
2,4-dioxo-N-(2-phenylethyl)-3-prop-2-enyl-1H-quinazoline-7-carboxamide
CID 3297643
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
6-amino-5-chloro-N-(2-phenylethyl)pyridine-3-carboxamide
CID 55043054
[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol
CID 170024094

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide (CID 138522582) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide.
What is the SMILES notation for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCc4ccccc4)ccc3c2Cl)c2c(N)ncnc21.
What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide?
The InChIKey is HWOLPDYLMLHGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O/c1-26(2,3)34-24-19(23(28)30-14-31-24)21(33-34)22-20(27)17-10-9-16(13-18(17)32-22)25(35)29-12-11-15-7-5-4-6-8-15/h4-10,13-14,32H,11-12H2,1-3H3,(H,29,35)(H2,28,30,31).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide has a molecular weight of 488.00 g/mol, XLogP of 4.94, 5 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-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide is sourced from PubChem (CID 138522582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).