5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C21H21FN8 — CID 166635936

IUPAC5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESFc1cnc(Nc2ccc(CN3CCNCC3)cn2)nc1-c1c[nH]c2ncccc12
InChIInChI=1S/C21H21FN8/c22-17-12-27-21(29-19(17)16-11-26-20-15(16)2-1-5-24-20)28-18-4-3-14(10-25-18)13-30-8-6-23-7-9-30/h1-5,10-12,23H,6-9,13H2,(H,24,26)(H,25,27,28,29)
InChIKeyOVAITXNWYOTUTR-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.70
Rot. Bonds5

About 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 166635936) has the molecular formula C21H21FN8 and a molecular weight of 404.45 g/mol. Its IUPAC name is 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID166635936
Molecular FormulaC21H21FN8
Molecular Weight404.45 g/mol
Exact Mass404.19
IUPAC Name5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESFc1cnc(Nc2ccc(CN3CCNCC3)cn2)nc1-c1c[nH]c2ncccc12
InChIInChI=1S/C21H21FN8/c22-17-12-27-21(29-19(17)16-11-26-20-15(16)2-1-5-24-20)28-18-4-3-14(10-25-18)13-30-8-6-23-7-9-30/h1-5,10-12,23H,6-9,13H2,(H,24,26)(H,25,27,28,29)
InChIKeyOVAITXNWYOTUTR-UHFFFAOYSA-N
XLogP2.70
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 166635936) is 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is Fc1cnc(Nc2ccc(CN3CCNCC3)cn2)nc1-c1c[nH]c2ncccc12.
What is the InChIKey of 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is OVAITXNWYOTUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8/c22-17-12-27-21(29-19(17)16-11-26-20-15(16)2-1-5-24-20)28-18-4-3-14(10-25-18)13-30-8-6-23-7-9-30/h1-5,10-12,23H,6-9,13H2,(H,24,26)(H,25,27,28,29).
What are the key properties of 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 404.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 166635936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).