6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride

C22H24ClFN8O2 — CID 46239757

IUPAC6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
SMILESCN1CCN(c2cccc(Nc3ncc(F)c(Nc4ccc5c(n4)NC(=O)CO5)n3)c2)CC1.Cl
InChIInChI=1S/C22H23FN8O2.ClH/c1-30-7-9-31(10-8-30)15-4-2-3-14(11-15)25-22-24-12-16(23)20(29-22)26-18-6-5-17-21(27-18)28-19(32)13-33-17;/h2-6,11-12H,7-10,13H2,1H3,(H3,24,25,26,27,28,29,32);1H
InChIKeyQPVRXPVVDQJJIB-UHFFFAOYSA-N
MW486.94 g/mol
LogP3.00
Rot. Bonds5

About 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride

6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride (PubChem CID 46239757) has the molecular formula C22H24ClFN8O2 and a molecular weight of 486.94 g/mol. Its IUPAC name is 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
PubChem CID46239757
Molecular FormulaC22H24ClFN8O2
Molecular Weight486.94 g/mol
Exact Mass486.17
IUPAC Name6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
SMILESCN1CCN(c2cccc(Nc3ncc(F)c(Nc4ccc5c(n4)NC(=O)CO5)n3)c2)CC1.Cl
InChIInChI=1S/C22H23FN8O2.ClH/c1-30-7-9-31(10-8-30)15-4-2-3-14(11-15)25-22-24-12-16(23)20(29-22)26-18-6-5-17-21(27-18)28-19(32)13-33-17;/h2-6,11-12H,7-10,13H2,1H3,(H3,24,25,26,27,28,29,32);1H
InChIKeyQPVRXPVVDQJJIB-UHFFFAOYSA-N
XLogP3.00
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride with MolForge

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Related Compounds

6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 59405710
4-(cyclopropylmethyl)-6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyrido[3,2-b][1,4]oxazin-3-one
CID 59405670
6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 59405686
6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 59405638
4-N-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-2-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59405748
6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53475727
6-[[5-fluoro-2-[[6-[1-[(2S)-oxolan-2-yl]ethylamino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 67437570
6-[[5-fluoro-2-[[6-[1-[(2R)-oxolan-2-yl]ethylamino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 67437051
6-[[2-[4-(4-aminopiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53476270
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381734
6-[[5-fluoro-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58277234

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The IUPAC name of 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride (CID 46239757) is 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride.
What is the SMILES notation for 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The canonical SMILES for 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride is CN1CCN(c2cccc(Nc3ncc(F)c(Nc4ccc5c(n4)NC(=O)CO5)n3)c2)CC1.Cl.
What is the InChIKey of 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The InChIKey is QPVRXPVVDQJJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O2.ClH/c1-30-7-9-31(10-8-30)15-4-2-3-14(11-15)25-22-24-12-16(23)20(29-22)26-18-6-5-17-21(27-18)28-19(32)13-33-17;/h2-6,11-12H,7-10,13H2,1H3,(H3,24,25,26,27,28,29,32);1H.
What are the key properties of 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride has a molecular weight of 486.94 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride is sourced from PubChem (CID 46239757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).