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

C24H28ClN7O2 — CID 138522616

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-ylmethyl)-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCC4CCOCC4)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C24H28ClN7O2/c1-24(2,3)32-22-17(21(26)28-12-29-22)19(31-32)20-18(25)15-5-4-14(10-16(15)30-20)23(33)27-11-13-6-8-34-9-7-13/h4-5,10,12-13,30H,6-9,11H2,1-3H3,(H,27,33)(H2,26,28,29)
InChIKeyGJTRGWMLRWVIJB-UHFFFAOYSA-N
MW481.99 g/mol
LogP4.12
Rot. Bonds4

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-ylmethyl)-1H-indole-6-carboxamide (PubChem CID 138522616) has the molecular formula C24H28ClN7O2 and a molecular weight of 481.99 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-ylmethyl)-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-ylmethyl)-1H-indole-6-carboxamide
PubChem CID138522616
Molecular FormulaC24H28ClN7O2
Molecular Weight481.99 g/mol
Exact Mass481.20
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-ylmethyl)-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCC4CCOCC4)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C24H28ClN7O2/c1-24(2,3)32-22-17(21(26)28-12-29-22)19(31-32)20-18(25)15-5-4-14(10-16(15)30-20)23(33)27-11-13-6-8-34-9-7-13/h4-5,10,12-13,30H,6-9,11H2,1-3H3,(H,27,33)(H2,26,28,29)
InChIKeyGJTRGWMLRWVIJB-UHFFFAOYSA-N
XLogP4.12
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 54.12
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-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-ylmethyl)-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-ylmethyl)-1H-indole-6-carboxamide (CID 138522616) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-ylmethyl)-1H-indole-6-carboxamide is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCC4CCOCC4)ccc3c2Cl)c2c(N)ncnc21.
What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-ylmethyl)-1H-indole-6-carboxamide?
The InChIKey is GJTRGWMLRWVIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O2/c1-24(2,3)32-22-17(21(26)28-12-29-22)19(31-32)20-18(25)15-5-4-14(10-16(15)30-20)23(33)27-11-13-6-8-34-9-7-13/h4-5,10,12-13,30H,6-9,11H2,1-3H3,(H,27,33)(H2,26,28,29).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-ylmethyl)-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-ylmethyl)-1H-indole-6-carboxamide has a molecular weight of 481.99 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 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-(oxan-4-ylmethyl)-1H-indole-6-carboxamide is sourced from PubChem (CID 138522616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).