2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

C21H23N7O2 — CID 135911778

IUPAC2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
SMILESNc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CC(N2CCOCC2)C1
InChIInChI=1S/C21H23N7O2/c22-20-18-19(17-8-12-7-15(29)1-2-16(12)25-17)26-28(21(18)24-11-23-20)14-9-13(10-14)27-3-5-30-6-4-27/h1-2,7-8,11,13-14,25,29H,3-6,9-10H2,(H2,22,23,24)
InChIKeyYTQOUCAKRWAQKL-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.30
Rot. Bonds3

About 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol (PubChem CID 135911778) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol.

Molecular Properties

Compound Name2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
PubChem CID135911778
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
SMILESNc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CC(N2CCOCC2)C1
InChIInChI=1S/C21H23N7O2/c22-20-18-19(17-8-12-7-15(29)1-2-16(12)25-17)26-28(21(18)24-11-23-20)14-9-13(10-14)27-3-5-30-6-4-27/h1-2,7-8,11,13-14,25,29H,3-6,9-10H2,(H2,22,23,24)
InChIKeyYTQOUCAKRWAQKL-UHFFFAOYSA-N
XLogP2.30
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?
The IUPAC name of 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol (CID 135911778) is 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol.
What is the SMILES notation for 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?
The canonical SMILES for 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol is Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CC(N2CCOCC2)C1.
What is the InChIKey of 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?
The InChIKey is YTQOUCAKRWAQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c22-20-18-19(17-8-12-7-15(29)1-2-16(12)25-17)26-28(21(18)24-11-23-20)14-9-13(10-14)27-3-5-30-6-4-27/h1-2,7-8,11,13-14,25,29H,3-6,9-10H2,(H2,22,23,24).
What are the key properties of 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?
2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol has a molecular weight of 405.46 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol is sourced from PubChem (CID 135911778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).