5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

C24H24FN7O — CID 123373034

IUPAC5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4cnc(C)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C24H24FN7O/c1-14(17-4-5-19(25)22-18(24(33)26-3)7-9-28-23(17)22)6-8-27-21-10-20(31-13-32-21)16-11-29-15(2)30-12-16/h4-5,7,9-14H,6,8H2,1-3H3,(H,26,33)(H,27,31,32)
InChIKeyPOQOJJJKYMAKCM-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.89
Rot. Bonds7

About 5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (PubChem CID 123373034) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is 5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
PubChem CID123373034
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4cnc(C)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C24H24FN7O/c1-14(17-4-5-19(25)22-18(24(33)26-3)7-9-28-23(17)22)6-8-27-21-10-20(31-13-32-21)16-11-29-15(2)30-12-16/h4-5,7,9-14H,6,8H2,1-3H3,(H,26,33)(H,27,31,32)
InChIKeyPOQOJJJKYMAKCM-UHFFFAOYSA-N
XLogP3.89
TPSA105.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
CID 123896475
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
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
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
3,5-difluoro-N-methyl-8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 123570841
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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The IUPAC name of 5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (CID 123373034) is 5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4cnc(C)nc4)ncn3)ccc(F)c12.
What is the InChIKey of 5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The InChIKey is POQOJJJKYMAKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-14(17-4-5-19(25)22-18(24(33)26-3)7-9-28-23(17)22)6-8-27-21-10-20(31-13-32-21)16-11-29-15(2)30-12-16/h4-5,7,9-14H,6,8H2,1-3H3,(H,26,33)(H,27,31,32).
What are the key properties of 5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 123373034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).