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

C20H22ClN7O2 — CID 138522624

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCO)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C20H22ClN7O2/c1-20(2,3)28-18-13(17(22)24-9-25-18)15(27-28)16-14(21)11-5-4-10(8-12(11)26-16)19(30)23-6-7-29/h4-5,8-9,26,29H,6-7H2,1-3H3,(H,23,30)(H2,22,24,25)
InChIKeyXKSROQSJCOMSFN-UHFFFAOYSA-N
MW427.90 g/mol
LogP2.69
Rot. Bonds4

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide (PubChem CID 138522624) has the molecular formula C20H22ClN7O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide
PubChem CID138522624
Molecular FormulaC20H22ClN7O2
Molecular Weight427.90 g/mol
Exact Mass427.15
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCO)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C20H22ClN7O2/c1-20(2,3)28-18-13(17(22)24-9-25-18)15(27-28)16-14(21)11-5-4-10(8-12(11)26-16)19(30)23-6-7-29/h4-5,8-9,26,29H,6-7H2,1-3H3,(H,23,30)(H2,22,24,25)
InChIKeyXKSROQSJCOMSFN-UHFFFAOYSA-N
XLogP2.69
TPSA134.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-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
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
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
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
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-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide
CID 176645169
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 135357641

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-hydroxyethyl)-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide (CID 138522624) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-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-hydroxyethyl)-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCO)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-hydroxyethyl)-1H-indole-6-carboxamide?
The InChIKey is XKSROQSJCOMSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O2/c1-20(2,3)28-18-13(17(22)24-9-25-18)15(27-28)16-14(21)11-5-4-10(8-12(11)26-16)19(30)23-6-7-29/h4-5,8-9,26,29H,6-7H2,1-3H3,(H,23,30)(H2,22,24,25).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide has a molecular weight of 427.90 g/mol, XLogP of 2.69, 4 rotatable bonds, 4 hydrogen bond donors, and 7 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-hydroxyethyl)-1H-indole-6-carboxamide is sourced from PubChem (CID 138522624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).