8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide

C25H26FN7O — CID 123896475

IUPAC8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
SMILESCCc1ncc(-c2cc(NCCC(C)c3ccc(F)c4c(C(=O)NC)ccnc34)ncn2)cn1
InChIInChI=1S/C25H26FN7O/c1-4-21-30-12-16(13-31-21)20-11-22(33-14-32-20)28-9-7-15(2)17-5-6-19(26)23-18(25(34)27-3)8-10-29-24(17)23/h5-6,8,10-15H,4,7,9H2,1-3H3,(H,27,34)(H,28,32,33)
InChIKeyLHBQTWHJRRNSDT-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.15
Rot. Bonds8

About 8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide

8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 123896475) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
PubChem CID123896475
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
SMILESCCc1ncc(-c2cc(NCCC(C)c3ccc(F)c4c(C(=O)NC)ccnc34)ncn2)cn1
InChIInChI=1S/C25H26FN7O/c1-4-21-30-12-16(13-31-21)20-11-22(33-14-32-20)28-9-7-15(2)17-5-6-19(26)23-18(25(34)27-3)8-10-29-24(17)23/h5-6,8,10-15H,4,7,9H2,1-3H3,(H,27,34)(H,28,32,33)
InChIKeyLHBQTWHJRRNSDT-UHFFFAOYSA-N
XLogP4.15
TPSA105.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123373034
5-fluoro-8-[(2S)-1-[[6-(5-fluoro-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982921
5-fluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 157486204
8-[(2S)-1-[[6-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
CID 118982861
5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 161283519
8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 158905285
5-fluoro-N-methyl-8-[(2S)-1-[[6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 158832557
5-fluoro-8-[(2S)-1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982871
8-[4-[[6-(6-amino-5-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
CID 130428804
N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123449488
5-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 160900426
8-[1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
CID 123149353

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (CID 123896475) is 8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide is CCc1ncc(-c2cc(NCCC(C)c3ccc(F)c4c(C(=O)NC)ccnc34)ncn2)cn1.
What is the InChIKey of 8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
The InChIKey is LHBQTWHJRRNSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-4-21-30-12-16(13-31-21)20-11-22(33-14-32-20)28-9-7-15(2)17-5-6-19(26)23-18(25(34)27-3)8-10-29-24(17)23/h5-6,8,10-15H,4,7,9H2,1-3H3,(H,27,34)(H,28,32,33).
What are the key properties of 8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123896475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).