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

C22H16FN9 — CID 134528385

IUPAC7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)cn2Cc1cn(-c2ccccc2F)nn1
InChIInChI=1S/C22H16FN9/c23-17-3-1-2-4-18(17)32-10-15(29-30-32)9-31-11-16(19-20(24)27-12-28-22(19)31)14-7-13-5-6-25-21(13)26-8-14/h1-8,10-12H,9H2,(H,25,26)(H2,24,27,28)
InChIKeyNSWPWIYVBMDFLK-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.32
Rot. Bonds4

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

7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134528385) has the molecular formula C22H16FN9 and a molecular weight of 425.43 g/mol. Its IUPAC name is 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134528385
Molecular FormulaC22H16FN9
Molecular Weight425.43 g/mol
Exact Mass425.15
IUPAC Name7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)cn2Cc1cn(-c2ccccc2F)nn1
InChIInChI=1S/C22H16FN9/c23-17-3-1-2-4-18(17)32-10-15(29-30-32)9-31-11-16(19-20(24)27-12-28-22(19)31)14-7-13-5-6-25-21(13)26-8-14/h1-8,10-12H,9H2,(H,25,26)(H2,24,27,28)
InChIKeyNSWPWIYVBMDFLK-UHFFFAOYSA-N
XLogP3.32
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 134528385) is 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)cn2Cc1cn(-c2ccccc2F)nn1.
What is the InChIKey of 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NSWPWIYVBMDFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN9/c23-17-3-1-2-4-18(17)32-10-15(29-30-32)9-31-11-16(19-20(24)27-12-28-22(19)31)14-7-13-5-6-25-21(13)26-8-14/h1-8,10-12H,9H2,(H,25,26)(H2,24,27,28).
What are the key properties of 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 425.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134528385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).