[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone

C26H28FN9O — CID 166629866

IUPAC[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESCCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2n1
InChIInChI=1S/C26H28FN9O/c1-3-35(4-2)23-16-29-20-7-5-17(13-21(20)32-23)24-19(27)15-31-26(34-24)33-22-8-6-18(14-30-22)25(37)36-11-9-28-10-12-36/h5-8,13-16,28H,3-4,9-12H2,1-2H3,(H,30,31,33,34)
InChIKeyPTMADKDGOQDQEW-UHFFFAOYSA-N
MW501.57 g/mol
LogP3.26
Rot. Bonds7

About [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone

[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (PubChem CID 166629866) has the molecular formula C26H28FN9O and a molecular weight of 501.57 g/mol. Its IUPAC name is [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
PubChem CID166629866
Molecular FormulaC26H28FN9O
Molecular Weight501.57 g/mol
Exact Mass501.24
IUPAC Name[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESCCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2n1
InChIInChI=1S/C26H28FN9O/c1-3-35(4-2)23-16-29-20-7-5-17(13-21(20)32-23)24-19(27)15-31-26(34-24)33-22-8-6-18(14-30-22)25(37)36-11-9-28-10-12-36/h5-8,13-16,28H,3-4,9-12H2,1-2H3,(H,30,31,33,34)
InChIKeyPTMADKDGOQDQEW-UHFFFAOYSA-N
XLogP3.26
TPSA112.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone with MolForge

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Related Compounds

Methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)piperidine-4-carboxylate
CID 25243853
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)benzamide
CID 11678175
{4-[9-Phenyl-2-(quinolin-3-ylamino)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762176
N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
CID 56965952
4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide
CID 142580242
5-(Trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyridin-2-ylamino)pyrido[2,3-b]pyrazin-3-yl)nicotinamide
CID 46911175
(s)-2-(1-(6-Amino-5-cyanopyrimidin-4-ylamino)ethyl)-n-ethyl-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxamide
CID 59634709
3-amino-N-[4-(2-amino-6-methylpyrimidin-4-yl)-3-pyridinyl]-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 68162802
3-amino-N-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68187352
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481
4-fluoro-N-[(1S,2S)-2-methyl-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclopropyl]benzamide
CID 142580265
6-(7-Fluoro-6-pyridin-4-ylbenzimidazol-1-yl)pyridine-3-carboxamide
CID 146315904

Frequently Asked Questions

What is the IUPAC name of [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The IUPAC name of [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (CID 166629866) is [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2n1.
What is the InChIKey of [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The InChIKey is PTMADKDGOQDQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN9O/c1-3-35(4-2)23-16-29-20-7-5-17(13-21(20)32-23)24-19(27)15-31-26(34-24)33-22-8-6-18(14-30-22)25(37)36-11-9-28-10-12-36/h5-8,13-16,28H,3-4,9-12H2,1-2H3,(H,30,31,33,34).
What are the key properties of [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone has a molecular weight of 501.57 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 166629866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).