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

C22H24ClN7O2 — CID 138522613

IUPAC2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide
SMILESCCCNC(=O)c1ccc2c(Cl)c(-c3nn(C4CCOCC4)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C22H24ClN7O2/c1-2-7-25-22(31)12-3-4-14-15(10-12)28-19(17(14)23)18-16-20(24)26-11-27-21(16)30(29-18)13-5-8-32-9-6-13/h3-4,10-11,13,28H,2,5-9H2,1H3,(H,25,31)(H2,24,26,27)
InChIKeyQNBJRGXNUFVHDB-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.70
Rot. Bonds5

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

2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide (PubChem CID 138522613) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide
PubChem CID138522613
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide
SMILESCCCNC(=O)c1ccc2c(Cl)c(-c3nn(C4CCOCC4)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C22H24ClN7O2/c1-2-7-25-22(31)12-3-4-14-15(10-12)28-19(17(14)23)18-16-20(24)26-11-27-21(16)30(29-18)13-5-8-32-9-6-13/h3-4,10-11,13,28H,2,5-9H2,1H3,(H,25,31)(H2,24,26,27)
InChIKeyQNBJRGXNUFVHDB-UHFFFAOYSA-N
XLogP3.70
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.70
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-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide?
The IUPAC name of 2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide (CID 138522613) is 2-[4-amino-1-(oxan-4-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-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide is CCCNC(=O)c1ccc2c(Cl)c(-c3nn(C4CCOCC4)c4ncnc(N)c34)[nH]c2c1.
What is the InChIKey of 2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide?
The InChIKey is QNBJRGXNUFVHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-2-7-25-22(31)12-3-4-14-15(10-12)28-19(17(14)23)18-16-20(24)26-11-27-21(16)30(29-18)13-5-8-32-9-6-13/h3-4,10-11,13,28H,2,5-9H2,1H3,(H,25,31)(H2,24,26,27).
What are the key properties of 2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide?
2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 3.70, 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-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-propyl-1H-indole-6-carboxamide is sourced from PubChem (CID 138522613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).