N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

C26H27FN6 — CID 167320617

IUPACN-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc2[nH]c(C)c(CCNc3cc(-c4cncc(F)c4)nc4c(C(C)C)cnn34)c2c1
InChIInChI=1S/C26H27FN6/c1-15(2)22-14-30-33-25(11-24(32-26(22)33)18-10-19(27)13-28-12-18)29-8-7-20-17(4)31-23-6-5-16(3)9-21(20)23/h5-6,9-15,29,31H,7-8H2,1-4H3
InChIKeyHWOBYFOKXXGLGC-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.81
Rot. Bonds6

About N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 167320617) has the molecular formula C26H27FN6 and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID167320617
Molecular FormulaC26H27FN6
Molecular Weight442.54 g/mol
Exact Mass442.23
IUPAC NameN-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc2[nH]c(C)c(CCNc3cc(-c4cncc(F)c4)nc4c(C(C)C)cnn34)c2c1
InChIInChI=1S/C26H27FN6/c1-15(2)22-14-30-33-25(11-24(32-26(22)33)18-10-19(27)13-28-12-18)29-8-7-20-17(4)31-23-6-5-16(3)9-21(20)23/h5-6,9-15,29,31H,7-8H2,1-4H3
InChIKeyHWOBYFOKXXGLGC-UHFFFAOYSA-N
XLogP5.81
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 167320617) is N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is Cc1ccc2[nH]c(C)c(CCNc3cc(-c4cncc(F)c4)nc4c(C(C)C)cnn34)c2c1.
What is the InChIKey of N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is HWOBYFOKXXGLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6/c1-15(2)22-14-30-33-25(11-24(32-26(22)33)18-10-19(27)13-28-12-18)29-8-7-20-17(4)31-23-6-5-16(3)9-21(20)23/h5-6,9-15,29,31H,7-8H2,1-4H3.
What are the key properties of N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 442.54 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 167320617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).