6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one

C21H22FN9O2 — CID 67459709

IUPAC6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc5c(n4)OC(=O)CN5)n3)cn2)CC1
InChIInChI=1S/C21H22FN9O2/c1-30-6-8-31(9-7-30)17-5-2-13(10-24-17)26-21-25-11-14(22)19(29-21)27-16-4-3-15-20(28-16)33-18(32)12-23-15/h2-5,10-11,23H,6-9,12H2,1H3,(H2,25,26,27,28,29)
InChIKeyBOJJPDIHKSDLJX-UHFFFAOYSA-N
MW451.47 g/mol
LogP1.98
Rot. Bonds5

About 6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one

6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one (PubChem CID 67459709) has the molecular formula C21H22FN9O2 and a molecular weight of 451.47 g/mol. Its IUPAC name is 6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one
PubChem CID67459709
Molecular FormulaC21H22FN9O2
Molecular Weight451.47 g/mol
Exact Mass451.19
IUPAC Name6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc5c(n4)OC(=O)CN5)n3)cn2)CC1
InChIInChI=1S/C21H22FN9O2/c1-30-6-8-31(9-7-30)17-5-2-13(10-24-17)26-21-25-11-14(22)19(29-21)27-16-4-3-15-20(28-16)33-18(32)12-23-15/h2-5,10-11,23H,6-9,12H2,1H3,(H2,25,26,27,28,29)
InChIKeyBOJJPDIHKSDLJX-UHFFFAOYSA-N
XLogP1.98
TPSA120.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

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
6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58465133
azane;4-N-(3-chloro-4-fluorophenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 145468383
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-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
CID 46239757
N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide
CID 25122370
tert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71014688
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-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one
CID 59405589
6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58465183
N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-2-amine
CID 141299425
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one (CID 67459709) is 6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one is CN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc5c(n4)OC(=O)CN5)n3)cn2)CC1.
What is the InChIKey of 6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one?
The InChIKey is BOJJPDIHKSDLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN9O2/c1-30-6-8-31(9-7-30)17-5-2-13(10-24-17)26-21-25-11-14(22)19(29-21)27-16-4-3-15-20(28-16)33-18(32)12-23-15/h2-5,10-11,23H,6-9,12H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one?
6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one has a molecular weight of 451.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 67459709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).