[2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indol-6-yl]-pyrrolidin-1-ylmethanone

C22H24ClN7O — CID 138522712

IUPAC[2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indol-6-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)N4CCCC4)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C22H24ClN7O/c1-22(2,3)30-20-15(19(24)25-11-26-20)17(28-30)18-16(23)13-7-6-12(10-14(13)27-18)21(31)29-8-4-5-9-29/h6-7,10-11,27H,4-5,8-9H2,1-3H3,(H2,24,25,26)
InChIKeyUTHPECSQYAWGLE-UHFFFAOYSA-N
MW437.94 g/mol
LogP4.20
Rot. Bonds2

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

[2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indol-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 138522712) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is [2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indol-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indol-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID138522712
Molecular FormulaC22H24ClN7O
Molecular Weight437.94 g/mol
Exact Mass437.17
IUPAC Name[2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indol-6-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)N4CCCC4)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C22H24ClN7O/c1-22(2,3)30-20-15(19(24)25-11-26-20)17(28-30)18-16(23)13-7-6-12(10-14(13)27-18)21(31)29-8-4-5-9-29/h6-7,10-11,27H,4-5,8-9H2,1-3H3,(H2,24,25,26)
InChIKeyUTHPECSQYAWGLE-UHFFFAOYSA-N
XLogP4.20
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-1H-indol-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indol-6-yl]-pyrrolidin-1-ylmethanone (CID 138522712) is [2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indol-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indol-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indol-6-yl]-pyrrolidin-1-ylmethanone is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)N4CCCC4)ccc3c2Cl)c2c(N)ncnc21.
What is the InChIKey of [2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indol-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UTHPECSQYAWGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O/c1-22(2,3)30-20-15(19(24)25-11-26-20)17(28-30)18-16(23)13-7-6-12(10-14(13)27-18)21(31)29-8-4-5-9-29/h6-7,10-11,27H,4-5,8-9H2,1-3H3,(H2,24,25,26).
What are the key properties of [2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indol-6-yl]-pyrrolidin-1-ylmethanone?
[2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indol-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 437.94 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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-1H-indol-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 138522712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).