3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one

C22H27BrFN7O — CID 90225341

IUPAC3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one
SMILESCCCN(C)CCNc1ccc(Nc2ncc(Br)c(Nc3cccn(C)c3=O)n2)cc1F
InChIInChI=1S/C22H27BrFN7O/c1-4-10-30(2)12-9-25-18-8-7-15(13-17(18)24)27-22-26-14-16(23)20(29-22)28-19-6-5-11-31(3)21(19)32/h5-8,11,13-14,25H,4,9-10,12H2,1-3H3,(H2,26,27,28,29)
InChIKeyUIRPPTFVHIIMAF-UHFFFAOYSA-N
MW504.41 g/mol
LogP4.32
Rot. Bonds10

About 3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one

3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one (PubChem CID 90225341) has the molecular formula C22H27BrFN7O and a molecular weight of 504.41 g/mol. Its IUPAC name is 3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one
PubChem CID90225341
Molecular FormulaC22H27BrFN7O
Molecular Weight504.41 g/mol
Exact Mass503.14
IUPAC Name3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one
SMILESCCCN(C)CCNc1ccc(Nc2ncc(Br)c(Nc3cccn(C)c3=O)n2)cc1F
InChIInChI=1S/C22H27BrFN7O/c1-4-10-30(2)12-9-25-18-8-7-15(13-17(18)24)27-22-26-14-16(23)20(29-22)28-19-6-5-11-31(3)21(19)32/h5-8,11,13-14,25H,4,9-10,12H2,1-3H3,(H2,26,27,28,29)
InChIKeyUIRPPTFVHIIMAF-UHFFFAOYSA-N
XLogP4.32
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80755640
5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one
CID 172622573
5-bromo-4-N-(4-bromo-2,5-difluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 107608351
5-bromo-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773425
3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one
CID 144643432
5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 172622538
5-bromo-4-N-(5-bromo-2,4-difluorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 102855605
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098
N-(5-bromo-2-hydrazinylpyrimidin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 80918989
1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 59354660
5-bromo-4-N-(3-bromo-4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 104781960
5-bromo-4-N-(5-fluoro-2-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80761631

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one?
The IUPAC name of 3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one (CID 90225341) is 3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one?
The canonical SMILES for 3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one is CCCN(C)CCNc1ccc(Nc2ncc(Br)c(Nc3cccn(C)c3=O)n2)cc1F.
What is the InChIKey of 3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one?
The InChIKey is UIRPPTFVHIIMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrFN7O/c1-4-10-30(2)12-9-25-18-8-7-15(13-17(18)24)27-22-26-14-16(23)20(29-22)28-19-6-5-11-31(3)21(19)32/h5-8,11,13-14,25H,4,9-10,12H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one?
3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one has a molecular weight of 504.41 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[3-fluoro-4-[2-[methyl(propyl)amino]ethylamino]anilino]pyrimidin-4-yl]amino]-1-methylpyridin-2-one is sourced from PubChem (CID 90225341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).