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

C20H19FN8O3 — CID 53475727

IUPAC6-[[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
SMILESO=C1COc2ccc(Nc3nc(Nc4ccc(N5CC[C@H](O)C5)nc4)ncc3F)nc2N1
InChIInChI=1S/C20H19FN8O3/c21-13-8-23-20(24-11-1-4-16(22-7-11)29-6-5-12(30)9-29)28-18(13)25-15-3-2-14-19(26-15)27-17(31)10-32-14/h1-4,7-8,12,30H,5-6,9-10H2,(H3,23,24,25,26,27,28,31)/t12-/m0/s1
InChIKeyNBQDFXCSTYIJDY-LBPRGKRZSA-N
MW438.42 g/mol
LogP1.79
Rot. Bonds5

About 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

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 (PubChem CID 53475727) has the molecular formula C20H19FN8O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID53475727
Molecular FormulaC20H19FN8O3
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Name6-[[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
SMILESO=C1COc2ccc(Nc3nc(Nc4ccc(N5CC[C@H](O)C5)nc4)ncc3F)nc2N1
InChIInChI=1S/C20H19FN8O3/c21-13-8-23-20(24-11-1-4-16(22-7-11)29-6-5-12(30)9-29)28-18(13)25-15-3-2-14-19(26-15)27-17(31)10-32-14/h1-4,7-8,12,30H,5-6,9-10H2,(H3,23,24,25,26,27,28,31)/t12-/m0/s1
InChIKeyNBQDFXCSTYIJDY-LBPRGKRZSA-N
XLogP1.79
TPSA137.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[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-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-[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-[[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-[(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-[[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
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-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 59405686
7-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 167300326

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1COc2ccc(Nc3nc(Nc4ccc(N5CC[C@H](O)C5)nc4)ncc3F)nc2N1.
What is the InChIKey of 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?
The InChIKey is NBQDFXCSTYIJDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19FN8O3/c21-13-8-23-20(24-11-1-4-16(22-7-11)29-6-5-12(30)9-29)28-18(13)25-15-3-2-14-19(26-15)27-17(31)10-32-14/h1-4,7-8,12,30H,5-6,9-10H2,(H3,23,24,25,26,27,28,31)/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 438.42 g/mol, XLogP of 1.79, 5 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-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 53475727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).