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

C20H22ClN7O — CID 137249610

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N,N-dimethyl-1H-indole-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C20H22ClN7O/c1-20(2,3)28-18-13(17(22)23-9-24-18)15(26-28)16-14(21)11-7-6-10(8-12(11)25-16)19(29)27(4)5/h6-9,25H,1-5H3,(H2,22,23,24)
InChIKeyMZFCMOLBCALXEP-UHFFFAOYSA-N
MW411.90 g/mol
LogP3.67
Rot. Bonds2

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N,N-dimethyl-1H-indole-6-carboxamide (PubChem CID 137249610) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N,N-dimethyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N,N-dimethyl-1H-indole-6-carboxamide
PubChem CID137249610
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N,N-dimethyl-1H-indole-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C20H22ClN7O/c1-20(2,3)28-18-13(17(22)23-9-24-18)15(26-28)16-14(21)11-7-6-10(8-12(11)25-16)19(29)27(4)5/h6-9,25H,1-5H3,(H2,22,23,24)
InChIKeyMZFCMOLBCALXEP-UHFFFAOYSA-N
XLogP3.67
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 53.67
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-N,N-dimethyl-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N,N-dimethyl-1H-indole-6-carboxamide (CID 137249610) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N,N-dimethyl-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,N-dimethyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N,N-dimethyl-1H-indole-6-carboxamide is CN(C)C(=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,N-dimethyl-1H-indole-6-carboxamide?
The InChIKey is MZFCMOLBCALXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O/c1-20(2,3)28-18-13(17(22)23-9-24-18)15(26-28)16-14(21)11-7-6-10(8-12(11)25-16)19(29)27(4)5/h6-9,25H,1-5H3,(H2,22,23,24).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N,N-dimethyl-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N,N-dimethyl-1H-indole-6-carboxamide has a molecular weight of 411.90 g/mol, XLogP of 3.67, 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-N,N-dimethyl-1H-indole-6-carboxamide is sourced from PubChem (CID 137249610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).