[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol

C25H27N7O — CID 170024094

IUPAC[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol
SMILESCC(C)(C)n1nc(-c2ccc3cc(C(O)NCc4ccccc4)[nH]c3c2)c2c(N)ncnc21
InChIInChI=1S/C25H27N7O/c1-25(2,3)32-23-20(22(26)28-14-29-23)21(31-32)17-10-9-16-11-19(30-18(16)12-17)24(33)27-13-15-7-5-4-6-8-15/h4-12,14,24,27,30,33H,13H2,1-3H3,(H2,26,28,29)
InChIKeyOOTKDUZJOKMBEZ-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.09
Rot. Bonds5

About [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol

[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol (PubChem CID 170024094) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol.

Molecular Properties

Compound Name[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol
PubChem CID170024094
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol
SMILESCC(C)(C)n1nc(-c2ccc3cc(C(O)NCc4ccccc4)[nH]c3c2)c2c(N)ncnc21
InChIInChI=1S/C25H27N7O/c1-25(2,3)32-23-20(22(26)28-14-29-23)21(31-32)17-10-9-16-11-19(30-18(16)12-17)24(33)27-13-15-7-5-4-6-8-15/h4-12,14,24,27,30,33H,13H2,1-3H3,(H2,26,28,29)
InChIKeyOOTKDUZJOKMBEZ-UHFFFAOYSA-N
XLogP4.09
TPSA117.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(2-fluoroethylamino)methanol
CID 170024085
[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol
CID 170024143
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide
CID 167657437
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(cyclopropylmethyl)-1H-indole-2-carboxamide
CID 142452632
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 135357641
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-butyl-1H-indole-2-carboxamide
CID 135358131
1-tert-butyl-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 152742610
1-tert-butyl-3-(6-methylnaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 121242363
tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate
CID 146617137
5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 171614492
1-tert-butyl-N-methyl-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162651954
1-tert-butyl-3-(4-butylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633547

Frequently Asked Questions

What is the IUPAC name of [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol?
The IUPAC name of [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol (CID 170024094) is [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol.
What is the SMILES notation for [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol?
The canonical SMILES for [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol is CC(C)(C)n1nc(-c2ccc3cc(C(O)NCc4ccccc4)[nH]c3c2)c2c(N)ncnc21.
What is the InChIKey of [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol?
The InChIKey is OOTKDUZJOKMBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-25(2,3)32-23-20(22(26)28-14-29-23)21(31-32)17-10-9-16-11-19(30-18(16)12-17)24(33)27-13-15-7-5-4-6-8-15/h4-12,14,24,27,30,33H,13H2,1-3H3,(H2,26,28,29).
What are the key properties of [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol?
[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol has a molecular weight of 441.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol is sourced from PubChem (CID 170024094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).