[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C25H25FN8O — CID 166629425

IUPAC[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIInChI=1S/C25H25FN8O/c1-16(2)33-9-11-34(12-10-33)24(35)18-4-6-22(29-14-18)31-25-30-15-19(26)23(32-25)17-3-5-20-21(13-17)28-8-7-27-20/h3-8,13-16H,9-12H2,1-2H3,(H,29,30,31,32)
InChIKeyYUBRBDXXLWXNKR-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.53
Rot. Bonds5

About [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 166629425) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID166629425
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIInChI=1S/C25H25FN8O/c1-16(2)33-9-11-34(12-10-33)24(35)18-4-6-22(29-14-18)31-25-30-15-19(26)23(32-25)17-3-5-20-21(13-17)28-8-7-27-20/h3-8,13-16H,9-12H2,1-2H3,(H,29,30,31,32)
InChIKeyYUBRBDXXLWXNKR-UHFFFAOYSA-N
XLogP3.53
TPSA100.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 166629425) is [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1.
What is the InChIKey of [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is YUBRBDXXLWXNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O/c1-16(2)33-9-11-34(12-10-33)24(35)18-4-6-22(29-14-18)31-25-30-15-19(26)23(32-25)17-3-5-20-21(13-17)28-8-7-27-20/h3-8,13-16H,9-12H2,1-2H3,(H,29,30,31,32).
What are the key properties of [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 472.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166629425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).