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

C25H31ClN8O2 — CID 137253870

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-morpholin-4-ylpropyl)-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C25H31ClN8O2/c1-25(2,3)34-23-18(22(27)29-14-30-23)20(32-34)21-19(26)16-6-5-15(13-17(16)31-21)24(35)28-7-4-8-33-9-11-36-12-10-33/h5-6,13-14,31H,4,7-12H2,1-3H3,(H,28,35)(H2,27,29,30)
InChIKeyUTEHJJONBHRFOU-UHFFFAOYSA-N
MW511.03 g/mol
LogP3.42
Rot. Bonds6

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-morpholin-4-ylpropyl)-1H-indole-6-carboxamide (PubChem CID 137253870) has the molecular formula C25H31ClN8O2 and a molecular weight of 511.03 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-morpholin-4-ylpropyl)-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-morpholin-4-ylpropyl)-1H-indole-6-carboxamide
PubChem CID137253870
Molecular FormulaC25H31ClN8O2
Molecular Weight511.03 g/mol
Exact Mass510.23
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-morpholin-4-ylpropyl)-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C25H31ClN8O2/c1-25(2,3)34-23-18(22(27)29-14-30-23)20(32-34)21-19(26)16-6-5-15(13-17(16)31-21)24(35)28-7-4-8-33-9-11-36-12-10-33/h5-6,13-14,31H,4,7-12H2,1-3H3,(H,28,35)(H2,27,29,30)
InChIKeyUTEHJJONBHRFOU-UHFFFAOYSA-N
XLogP3.42
TPSA126.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(3-morpholin-4-ylpropyl)-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-morpholin-4-ylpropyl)-1H-indole-6-carboxamide (CID 137253870) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-morpholin-4-ylpropyl)-1H-indole-6-carboxamide is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2Cl)c2c(N)ncnc21.
What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-morpholin-4-ylpropyl)-1H-indole-6-carboxamide?
The InChIKey is UTEHJJONBHRFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN8O2/c1-25(2,3)34-23-18(22(27)29-14-30-23)20(32-34)21-19(26)16-6-5-15(13-17(16)31-21)24(35)28-7-4-8-33-9-11-36-12-10-33/h5-6,13-14,31H,4,7-12H2,1-3H3,(H,28,35)(H2,27,29,30).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-morpholin-4-ylpropyl)-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-morpholin-4-ylpropyl)-1H-indole-6-carboxamide has a molecular weight of 511.03 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-(3-morpholin-4-ylpropyl)-1H-indole-6-carboxamide is sourced from PubChem (CID 137253870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).