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

C21H21FN8 — CID 166627919

IUPAC5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCn1cc(-c2nc(Nc3ccc(N4CCNCC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C21H21FN8/c1-29-13-16(15-3-2-6-24-20(15)29)19-17(22)12-26-21(28-19)27-18-5-4-14(11-25-18)30-9-7-23-8-10-30/h2-6,11-13,23H,7-10H2,1H3,(H,25,26,27,28)
InChIKeyJRRRQHJGIOSHEE-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.72
Rot. Bonds4

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

5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 166627919) has the molecular formula C21H21FN8 and a molecular weight of 404.45 g/mol. Its IUPAC name is 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
PubChem CID166627919
Molecular FormulaC21H21FN8
Molecular Weight404.45 g/mol
Exact Mass404.19
IUPAC Name5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCn1cc(-c2nc(Nc3ccc(N4CCNCC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C21H21FN8/c1-29-13-16(15-3-2-6-24-20(15)29)19-17(22)12-26-21(28-19)27-18-5-4-14(11-25-18)30-9-7-23-8-10-30/h2-6,11-13,23H,7-10H2,1H3,(H,25,26,27,28)
InChIKeyJRRRQHJGIOSHEE-UHFFFAOYSA-N
XLogP2.72
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (CID 166627919) is 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is Cn1cc(-c2nc(Nc3ccc(N4CCNCC4)cn3)ncc2F)c2cccnc21.
What is the InChIKey of 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The InChIKey is JRRRQHJGIOSHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8/c1-29-13-16(15-3-2-6-24-20(15)29)19-17(22)12-26-21(28-19)27-18-5-4-14(11-25-18)30-9-7-23-8-10-30/h2-6,11-13,23H,7-10H2,1H3,(H,25,26,27,28).
What are the key properties of 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 404.45 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 166627919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).