4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

C27H31FN8 — CID 166630561

IUPAC4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2ccc(-c3nc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)ncc3F)cc2nc1C
InChIInChI=1S/C27H31FN8/c1-17(2)36-11-9-35(10-12-36)16-20-5-8-25(29-14-20)33-27-30-15-22(28)26(34-27)21-6-7-23-24(13-21)32-19(4)18(3)31-23/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,29,30,33,34)
InChIKeyCXAJVIUXPOHUTG-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.51
Rot. Bonds6

About 4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 166630561) has the molecular formula C27H31FN8 and a molecular weight of 486.60 g/mol. Its IUPAC name is 4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID166630561
Molecular FormulaC27H31FN8
Molecular Weight486.60 g/mol
Exact Mass486.27
IUPAC Name4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2ccc(-c3nc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)ncc3F)cc2nc1C
InChIInChI=1S/C27H31FN8/c1-17(2)36-11-9-35(10-12-36)16-20-5-8-25(29-14-20)33-27-30-15-22(28)26(34-27)21-6-7-23-24(13-21)32-19(4)18(3)31-23/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,29,30,33,34)
InChIKeyCXAJVIUXPOHUTG-UHFFFAOYSA-N
XLogP4.51
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 166630561) is 4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is Cc1nc2ccc(-c3nc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)ncc3F)cc2nc1C.
What is the InChIKey of 4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is CXAJVIUXPOHUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8/c1-17(2)36-11-9-35(10-12-36)16-20-5-8-25(29-14-20)33-27-30-15-22(28)26(34-27)21-6-7-23-24(13-21)32-19(4)18(3)31-23/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,29,30,33,34).
What are the key properties of 4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 486.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 166630561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).