[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C25H25FN8O — CID 166633796

IUPAC[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C)CC5)cn4)ncc3F)cc2nc1C
InChIInChI=1S/C25H25FN8O/c1-15-16(2)30-21-12-17(4-6-20(21)29-15)23-19(26)14-28-25(32-23)31-22-7-5-18(13-27-22)24(35)34-10-8-33(3)9-11-34/h4-7,12-14H,8-11H2,1-3H3,(H,27,28,31,32)
InChIKeyJKMZYDDGZWQHSL-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.37
Rot. Bonds4

About [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 166633796) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID166633796
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C)CC5)cn4)ncc3F)cc2nc1C
InChIInChI=1S/C25H25FN8O/c1-15-16(2)30-21-12-17(4-6-20(21)29-15)23-19(26)14-28-25(32-23)31-22-7-5-18(13-27-22)24(35)34-10-8-33(3)9-11-34/h4-7,12-14H,8-11H2,1-3H3,(H,27,28,31,32)
InChIKeyJKMZYDDGZWQHSL-UHFFFAOYSA-N
XLogP3.37
TPSA100.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 166633796) is [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C)CC5)cn4)ncc3F)cc2nc1C.
What is the InChIKey of [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JKMZYDDGZWQHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O/c1-15-16(2)30-21-12-17(4-6-20(21)29-15)23-19(26)14-28-25(32-23)31-22-7-5-18(13-27-22)24(35)34-10-8-33(3)9-11-34/h4-7,12-14H,8-11H2,1-3H3,(H,27,28,31,32).
What are the key properties of [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 472.53 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 166633796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).