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

C23H25FN8 — CID 166629983

IUPAC5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCC(C)n1cc(-c2nc(Nc3ccc(N4CCNCC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C23H25FN8/c1-15(2)32-14-18(17-4-3-7-26-22(17)32)21-19(24)13-28-23(30-21)29-20-6-5-16(12-27-20)31-10-8-25-9-11-31/h3-7,12-15,25H,8-11H2,1-2H3,(H,27,28,29,30)
InChIKeySYAWYERBYBTWAB-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.76
Rot. Bonds5

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

5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 166629983) has the molecular formula C23H25FN8 and a molecular weight of 432.51 g/mol. Its IUPAC name is 5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID166629983
Molecular FormulaC23H25FN8
Molecular Weight432.51 g/mol
Exact Mass432.22
IUPAC Name5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCC(C)n1cc(-c2nc(Nc3ccc(N4CCNCC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C23H25FN8/c1-15(2)32-14-18(17-4-3-7-26-22(17)32)21-19(24)13-28-23(30-21)29-20-6-5-16(12-27-20)31-10-8-25-9-11-31/h3-7,12-15,25H,8-11H2,1-2H3,(H,27,28,29,30)
InChIKeySYAWYERBYBTWAB-UHFFFAOYSA-N
XLogP3.76
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 166629983) is 5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is CC(C)n1cc(-c2nc(Nc3ccc(N4CCNCC4)cn3)ncc2F)c2cccnc21.
What is the InChIKey of 5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is SYAWYERBYBTWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8/c1-15(2)32-14-18(17-4-3-7-26-22(17)32)21-19(24)13-28-23(30-21)29-20-6-5-16(12-27-20)31-10-8-25-9-11-31/h3-7,12-15,25H,8-11H2,1-2H3,(H,27,28,29,30).
What are the key properties of 5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 432.51 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 166629983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).