[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C24H25FN8O — CID 166636517

IUPAC[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C24H25FN8O/c1-15(2)32-8-10-33(11-9-32)23(34)16-5-6-20(27-12-16)30-24-29-14-19(25)21(31-24)18-13-28-22-17(18)4-3-7-26-22/h3-7,12-15H,8-11H2,1-2H3,(H,26,28)(H,27,29,30,31)
InChIKeyBTGKONUBBUHPMC-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.46
Rot. Bonds5

About [6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 166636517) has the molecular formula C24H25FN8O and a molecular weight of 460.52 g/mol. Its IUPAC name is [6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID166636517
Molecular FormulaC24H25FN8O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C24H25FN8O/c1-15(2)32-8-10-33(11-9-32)23(34)16-5-6-20(27-12-16)30-24-29-14-19(25)21(31-24)18-13-28-22-17(18)4-3-7-26-22/h3-7,12-15H,8-11H2,1-2H3,(H,26,28)(H,27,29,30,31)
InChIKeyBTGKONUBBUHPMC-UHFFFAOYSA-N
XLogP3.46
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 166636517) is [6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1.
What is the InChIKey of [6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is BTGKONUBBUHPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O/c1-15(2)32-8-10-33(11-9-32)23(34)16-5-6-20(27-12-16)30-24-29-14-19(25)21(31-24)18-13-28-22-17(18)4-3-7-26-22/h3-7,12-15H,8-11H2,1-2H3,(H,26,28)(H,27,29,30,31).
What are the key properties of [6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 460.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166636517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).