2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide

C21H22ClN7O2 — CID 138522408

IUPAC2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide
SMILESCCCNC(=O)c1ccc2c(Cl)c(-c3nn(C4CCOC4)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C21H22ClN7O2/c1-2-6-24-21(30)11-3-4-13-14(8-11)27-18(16(13)22)17-15-19(23)25-10-26-20(15)29(28-17)12-5-7-31-9-12/h3-4,8,10,12,27H,2,5-7,9H2,1H3,(H,24,30)(H2,23,25,26)
InChIKeyRMLKBQMGIYDFBX-UHFFFAOYSA-N
MW439.91 g/mol
LogP3.31
Rot. Bonds5

About 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide

2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide (PubChem CID 138522408) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide
PubChem CID138522408
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Name2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide
SMILESCCCNC(=O)c1ccc2c(Cl)c(-c3nn(C4CCOC4)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C21H22ClN7O2/c1-2-6-24-21(30)11-3-4-13-14(8-11)27-18(16(13)22)17-15-19(23)25-10-26-20(15)29(28-17)12-5-7-31-9-12/h3-4,8,10,12,27H,2,5-7,9H2,1H3,(H,24,30)(H2,23,25,26)
InChIKeyRMLKBQMGIYDFBX-UHFFFAOYSA-N
XLogP3.31
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide?
The IUPAC name of 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide (CID 138522408) is 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide.
What is the SMILES notation for 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide is CCCNC(=O)c1ccc2c(Cl)c(-c3nn(C4CCOC4)c4ncnc(N)c34)[nH]c2c1.
What is the InChIKey of 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide?
The InChIKey is RMLKBQMGIYDFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-2-6-24-21(30)11-3-4-13-14(8-11)27-18(16(13)22)17-15-19(23)25-10-26-20(15)29(28-17)12-5-7-31-9-12/h3-4,8,10,12,27H,2,5-7,9H2,1H3,(H,24,30)(H2,23,25,26).
What are the key properties of 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide?
2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide has a molecular weight of 439.91 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide is sourced from PubChem (CID 138522408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).