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

C24H30ClN7O2 — CID 137253773

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-propan-2-yloxypropyl)-1H-indole-6-carboxamide
SMILESCC(C)OCCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C24H30ClN7O2/c1-13(2)34-10-6-9-27-23(33)14-7-8-15-16(11-14)30-20(18(15)25)19-17-21(26)28-12-29-22(17)32(31-19)24(3,4)5/h7-8,11-13,30H,6,9-10H2,1-5H3,(H,27,33)(H2,26,28,29)
InChIKeyBLQNUEVLXIXDHM-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.51
Rot. Bonds7

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-propan-2-yloxypropyl)-1H-indole-6-carboxamide (PubChem CID 137253773) has the molecular formula C24H30ClN7O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-propan-2-yloxypropyl)-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-propan-2-yloxypropyl)-1H-indole-6-carboxamide
PubChem CID137253773
Molecular FormulaC24H30ClN7O2
Molecular Weight484.00 g/mol
Exact Mass483.21
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-propan-2-yloxypropyl)-1H-indole-6-carboxamide
SMILESCC(C)OCCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C24H30ClN7O2/c1-13(2)34-10-6-9-27-23(33)14-7-8-15-16(11-14)30-20(18(15)25)19-17-21(26)28-12-29-22(17)32(31-19)24(3,4)5/h7-8,11-13,30H,6,9-10H2,1-5H3,(H,27,33)(H2,26,28,29)
InChIKeyBLQNUEVLXIXDHM-UHFFFAOYSA-N
XLogP4.51
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.51
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-propan-2-yloxypropyl)-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-propan-2-yloxypropyl)-1H-indole-6-carboxamide (CID 137253773) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-propan-2-yloxypropyl)-1H-indole-6-carboxamide is CC(C)OCCCNC(=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-propan-2-yloxypropyl)-1H-indole-6-carboxamide?
The InChIKey is BLQNUEVLXIXDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O2/c1-13(2)34-10-6-9-27-23(33)14-7-8-15-16(11-14)30-20(18(15)25)19-17-21(26)28-12-29-22(17)32(31-19)24(3,4)5/h7-8,11-13,30H,6,9-10H2,1-5H3,(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-(3-propan-2-yloxypropyl)-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-propan-2-yloxypropyl)-1H-indole-6-carboxamide has a molecular weight of 484.00 g/mol, XLogP of 4.51, 7 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-propan-2-yloxypropyl)-1H-indole-6-carboxamide is sourced from PubChem (CID 137253773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).