7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C23H18FN9 — CID 134528381

IUPAC7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc2cc(-c3cn(Cc4cn(-c5ccccc5F)nn4)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C23H18FN9/c1-31-9-15-8-14(6-7-19(15)29-31)17-12-32(23-21(17)22(25)26-13-27-23)10-16-11-33(30-28-16)20-5-3-2-4-18(20)24/h2-9,11-13H,10H2,1H3,(H2,25,26,27)
InChIKeyRCKHTDPPBKHRRH-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.34
Rot. Bonds4

About 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134528381) has the molecular formula C23H18FN9 and a molecular weight of 439.46 g/mol. Its IUPAC name is 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134528381
Molecular FormulaC23H18FN9
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc2cc(-c3cn(Cc4cn(-c5ccccc5F)nn4)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C23H18FN9/c1-31-9-15-8-14(6-7-19(15)29-31)17-12-32(23-21(17)22(25)26-13-27-23)10-16-11-33(30-28-16)20-5-3-2-4-18(20)24/h2-9,11-13H,10H2,1H3,(H2,25,26,27)
InChIKeyRCKHTDPPBKHRRH-UHFFFAOYSA-N
XLogP3.34
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 134528381) is 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine is Cn1cc2cc(-c3cn(Cc4cn(-c5ccccc5F)nn4)c4ncnc(N)c34)ccc2n1.
What is the InChIKey of 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RCKHTDPPBKHRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN9/c1-31-9-15-8-14(6-7-19(15)29-31)17-12-32(23-21(17)22(25)26-13-27-23)10-16-11-33(30-28-16)20-5-3-2-4-18(20)24/h2-9,11-13H,10H2,1H3,(H2,25,26,27).
What are the key properties of 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 439.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(2-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134528381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).