6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile

C26H26F3N7O — CID 166120544

IUPAC6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
SMILESCC(C)N1CCOc2c(C#N)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4F)ncc3F)cc21
InChIInChI=1S/C26H26F3N7O/c1-15(2)36-9-10-37-25-17(13-30)11-16(12-21(25)36)24-18(27)14-32-26(34-24)33-19-3-4-20(23(29)22(19)28)35-7-5-31-6-8-35/h3-4,11-12,14-15,31H,5-10H2,1-2H3,(H,32,33,34)
InChIKeyNCHMFIPSWIYIFW-UHFFFAOYSA-N
MW509.54 g/mol
LogP4.19
Rot. Bonds5

About 6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile

6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile (PubChem CID 166120544) has the molecular formula C26H26F3N7O and a molecular weight of 509.54 g/mol. Its IUPAC name is 6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile.

Molecular Properties

Compound Name6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
PubChem CID166120544
Molecular FormulaC26H26F3N7O
Molecular Weight509.54 g/mol
Exact Mass509.22
IUPAC Name6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
SMILESCC(C)N1CCOc2c(C#N)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4F)ncc3F)cc21
InChIInChI=1S/C26H26F3N7O/c1-15(2)36-9-10-37-25-17(13-30)11-16(12-21(25)36)24-18(27)14-32-26(34-24)33-19-3-4-20(23(29)22(19)28)35-7-5-31-6-8-35/h3-4,11-12,14-15,31H,5-10H2,1-2H3,(H,32,33,34)
InChIKeyNCHMFIPSWIYIFW-UHFFFAOYSA-N
XLogP4.19
TPSA89.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile 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

2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile
CID 166120525
N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139390133
N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 139390064
7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one
CID 166121047
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(2-piperazin-1-yl-1-benzothiophen-5-yl)pyrimidin-2-amine
CID 156639715
6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-piperidin-4-ylpyridine-2-carbonitrile
CID 139389980
5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile
CID 166120316
4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carbonitrile
CID 166120511
N-(2,5-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)pyrimidin-2-amine
CID 166121017
5-[[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-oxazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile
CID 166120337
5-fluoro-4-(8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 139390107
7-[2-(2,5-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-yl-2,4-dihydroquinolin-3-one
CID 166120770

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
The IUPAC name of 6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile (CID 166120544) is 6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile.
What is the SMILES notation for 6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
The canonical SMILES for 6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile is CC(C)N1CCOc2c(C#N)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4F)ncc3F)cc21.
What is the InChIKey of 6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
The InChIKey is NCHMFIPSWIYIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O/c1-15(2)36-9-10-37-25-17(13-30)11-16(12-21(25)36)24-18(27)14-32-26(34-24)33-19-3-4-20(23(29)22(19)28)35-7-5-31-6-8-35/h3-4,11-12,14-15,31H,5-10H2,1-2H3,(H,32,33,34).
What are the key properties of 6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile has a molecular weight of 509.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile is sourced from PubChem (CID 166120544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).