1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone

C26H27F2N7O2 — CID 170389485

IUPAC1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CC(F)(F)C5)cc4)nc3C2)cnc2c1NCCO2
InChIInChI=1S/C26H27F2N7O2/c1-16-21(12-30-24-23(16)29-7-9-37-24)34-8-6-18-11-31-25(33-20(18)13-34)32-19-4-2-17(3-5-19)10-22(36)35-14-26(27,28)15-35/h2-5,11-12,29H,6-10,13-15H2,1H3,(H,31,32,33)
InChIKeyMNEFBQVQGUCAKW-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.31
Rot. Bonds5

About 1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone

1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 170389485) has the molecular formula C26H27F2N7O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID170389485
Molecular FormulaC26H27F2N7O2
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC Name1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CC(F)(F)C5)cc4)nc3C2)cnc2c1NCCO2
InChIInChI=1S/C26H27F2N7O2/c1-16-21(12-30-24-23(16)29-7-9-37-24)34-8-6-18-11-31-25(33-20(18)13-34)32-19-4-2-17(3-5-19)10-22(36)35-14-26(27,28)15-35/h2-5,11-12,29H,6-10,13-15H2,1H3,(H,31,32,33)
InChIKeyMNEFBQVQGUCAKW-UHFFFAOYSA-N
XLogP3.31
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone 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

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 56654649
[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 66677439
US20240025922, Example 84
CID 170324461
US20240025922, Example 145
CID 170324490
US20240025922, Example 113
CID 170324608
US20240025922, Example 55
CID 170324717
2-(Dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 139390020
1-[4-[6-[[5-Fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 139390056
1-[6-[[5-Fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one
CID 139390177
1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopropane-1-carboxamide
CID 163290721
2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N,N-dimethylacetamide
CID 163290728
1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide
CID 163290758

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone (CID 170389485) is 1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone is Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CC(F)(F)C5)cc4)nc3C2)cnc2c1NCCO2.
What is the InChIKey of 1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is MNEFBQVQGUCAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O2/c1-16-21(12-30-24-23(16)29-7-9-37-24)34-8-6-18-11-31-25(33-20(18)13-34)32-19-4-2-17(3-5-19)10-22(36)35-14-26(27,28)15-35/h2-5,11-12,29H,6-10,13-15H2,1H3,(H,31,32,33).
What are the key properties of 1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone?
1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 507.55 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoroazetidin-1-yl)-2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 170389485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).