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

C22H23FN8O3 — CID 67437570

IUPAC6-[[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
SMILESCC(Nc1ccc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)CO4)n2)cn1)[C@@H]1CCCO1
InChIInChI=1S/C22H23FN8O3/c1-12(15-3-2-8-33-15)26-17-6-4-13(9-24-17)27-22-25-10-14(23)20(31-22)28-18-7-5-16-21(29-18)30-19(32)11-34-16/h4-7,9-10,12,15H,2-3,8,11H2,1H3,(H,24,26)(H3,25,27,28,29,30,31,32)/t12?,15-/m0/s1
InChIKeyBITZZFDTHYKJFF-CVRLYYSRSA-N
MW466.48 g/mol
LogP3.20
Rot. Bonds7

About 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

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 (PubChem CID 67437570) has the molecular formula C22H23FN8O3 and a molecular weight of 466.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID67437570
Molecular FormulaC22H23FN8O3
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Name6-[[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
SMILESCC(Nc1ccc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)CO4)n2)cn1)[C@@H]1CCCO1
InChIInChI=1S/C22H23FN8O3/c1-12(15-3-2-8-33-15)26-17-6-4-13(9-24-17)27-22-25-10-14(23)20(31-22)28-18-7-5-16-21(29-18)30-19(32)11-34-16/h4-7,9-10,12,15H,2-3,8,11H2,1H3,(H,24,26)(H3,25,27,28,29,30,31,32)/t12?,15-/m0/s1
InChIKeyBITZZFDTHYKJFF-CVRLYYSRSA-N
XLogP3.20
TPSA135.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[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-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58465117
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
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
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-[(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
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
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
7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one
CID 123665831
N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-amine
CID 91558444
2-chloro-5-fluoro-N-[1-(oxolan-2-yl)ethyl]pyrimidin-4-amine
CID 79081832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Nc1ccc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)CO4)n2)cn1)[C@@H]1CCCO1.
What is the InChIKey of 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?
The InChIKey is BITZZFDTHYKJFF-CVRLYYSRSA-N. The full InChI is InChI=1S/C22H23FN8O3/c1-12(15-3-2-8-33-15)26-17-6-4-13(9-24-17)27-22-25-10-14(23)20(31-22)28-18-7-5-16-21(29-18)30-19(32)11-34-16/h4-7,9-10,12,15H,2-3,8,11H2,1H3,(H,24,26)(H3,25,27,28,29,30,31,32)/t12?,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 466.48 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67437570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).