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

C22H23FN8 — CID 163321923

IUPAC5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
SMILESCn1cc(-c2nc(Nc3ccc(CN4CCNCC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C22H23FN8/c1-30-14-17(16-3-2-6-25-21(16)30)20-18(23)12-27-22(29-20)28-19-5-4-15(11-26-19)13-31-9-7-24-8-10-31/h2-6,11-12,14,24H,7-10,13H2,1H3,(H,26,27,28,29)
InChIKeyDIRJXVHFPSKLII-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.71
Rot. Bonds5

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

5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 163321923) has the molecular formula C22H23FN8 and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID163321923
Molecular FormulaC22H23FN8
Molecular Weight418.48 g/mol
Exact Mass418.20
IUPAC Name5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
SMILESCn1cc(-c2nc(Nc3ccc(CN4CCNCC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C22H23FN8/c1-30-14-17(16-3-2-6-25-21(16)30)20-18(23)12-27-22(29-20)28-19-5-4-15(11-26-19)13-31-9-7-24-8-10-31/h2-6,11-12,14,24H,7-10,13H2,1H3,(H,26,27,28,29)
InChIKeyDIRJXVHFPSKLII-UHFFFAOYSA-N
XLogP2.71
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.71
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-ylmethyl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine (CID 163321923) is 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-[5-(piperazin-1-ylmethyl)-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-ylmethyl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine is Cn1cc(-c2nc(Nc3ccc(CN4CCNCC4)cn3)ncc2F)c2cccnc21.
What is the InChIKey of 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is DIRJXVHFPSKLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8/c1-30-14-17(16-3-2-6-25-21(16)30)20-18(23)12-27-22(29-20)28-19-5-4-15(11-26-19)13-31-9-7-24-8-10-31/h2-6,11-12,14,24H,7-10,13H2,1H3,(H,26,27,28,29).
What are the key properties of 5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 418.48 g/mol, XLogP of 2.71, 5 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-ylmethyl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 163321923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).