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

C23H29ClN8O — CID 137253767

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[3-(dimethylamino)propyl]-1H-indole-6-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C23H29ClN8O/c1-23(2,3)32-21-16(20(25)27-12-28-21)18(30-32)19-17(24)14-8-7-13(11-15(14)29-19)22(33)26-9-6-10-31(4)5/h7-8,11-12,29H,6,9-10H2,1-5H3,(H,26,33)(H2,25,27,28)
InChIKeyGIPYCLYLHPZHLE-UHFFFAOYSA-N
MW468.99 g/mol
LogP3.65
Rot. Bonds6

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[3-(dimethylamino)propyl]-1H-indole-6-carboxamide (PubChem CID 137253767) has the molecular formula C23H29ClN8O and a molecular weight of 468.99 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[3-(dimethylamino)propyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[3-(dimethylamino)propyl]-1H-indole-6-carboxamide
PubChem CID137253767
Molecular FormulaC23H29ClN8O
Molecular Weight468.99 g/mol
Exact Mass468.22
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[3-(dimethylamino)propyl]-1H-indole-6-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C23H29ClN8O/c1-23(2,3)32-21-16(20(25)27-12-28-21)18(30-32)19-17(24)14-8-7-13(11-15(14)29-19)22(33)26-9-6-10-31(4)5/h7-8,11-12,29H,6,9-10H2,1-5H3,(H,26,33)(H2,25,27,28)
InChIKeyGIPYCLYLHPZHLE-UHFFFAOYSA-N
XLogP3.65
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(dimethylamino)propyl]-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[3-(dimethylamino)propyl]-1H-indole-6-carboxamide (CID 137253767) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[3-(dimethylamino)propyl]-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-(dimethylamino)propyl]-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[3-(dimethylamino)propyl]-1H-indole-6-carboxamide is CN(C)CCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1.
What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[3-(dimethylamino)propyl]-1H-indole-6-carboxamide?
The InChIKey is GIPYCLYLHPZHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN8O/c1-23(2,3)32-21-16(20(25)27-12-28-21)18(30-32)19-17(24)14-8-7-13(11-15(14)29-19)22(33)26-9-6-10-31(4)5/h7-8,11-12,29H,6,9-10H2,1-5H3,(H,26,33)(H2,25,27,28).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[3-(dimethylamino)propyl]-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[3-(dimethylamino)propyl]-1H-indole-6-carboxamide has a molecular weight of 468.99 g/mol, XLogP of 3.65, 6 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-[3-(dimethylamino)propyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 137253767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).