3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

C25H26FN7O2 — CID 123334667

IUPAC3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(C(C)C(C)CNc3cc(-c4cnc(OC)nc4)ncn3)cccc12
InChIInChI=1S/C25H26FN7O2/c1-14(9-28-21-8-20(32-13-33-21)16-10-30-25(35-4)31-11-16)15(2)17-6-5-7-18-22(24(34)27-3)19(26)12-29-23(17)18/h5-8,10-15H,9H2,1-4H3,(H,27,34)(H,28,32,33)
InChIKeySMNYJSFSCKHUQB-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.84
Rot. Bonds8

About 3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 123334667) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID123334667
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(C(C)C(C)CNc3cc(-c4cnc(OC)nc4)ncn3)cccc12
InChIInChI=1S/C25H26FN7O2/c1-14(9-28-21-8-20(32-13-33-21)16-10-30-25(35-4)31-11-16)15(2)17-6-5-7-18-22(24(34)27-3)19(26)12-29-23(17)18/h5-8,10-15H,9H2,1-4H3,(H,27,34)(H,28,32,33)
InChIKeySMNYJSFSCKHUQB-UHFFFAOYSA-N
XLogP3.84
TPSA114.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 144832050
3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123316579
8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide
CID 134289219
8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 159938053
8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123788106
3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(oxan-4-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 157420857
3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 159432586
8-[1-[[6-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 123462947
3-fluoro-N-methyl-8-[2-methyl-1-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]pentan-3-yl]quinoline-4-carboxamide
CID 123482609
8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 159649192
3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 162143678
8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 158609573

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (CID 123334667) is 3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c(C(C)C(C)CNc3cc(-c4cnc(OC)nc4)ncn3)cccc12.
What is the InChIKey of 3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is SMNYJSFSCKHUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-14(9-28-21-8-20(32-13-33-21)16-10-30-25(35-4)31-11-16)15(2)17-6-5-7-18-22(24(34)27-3)19(26)12-29-23(17)18/h5-8,10-15H,9H2,1-4H3,(H,27,34)(H,28,32,33).
What are the key properties of 3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123334667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).