5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide

C28H31FN6O2S — CID 123202767

IUPAC5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(CNc3cc(-c4ccc(C(O)C(C)C)nc4)ncn3)CSC)ccc(F)c12
InChIInChI=1S/C28H31FN6O2S/c1-16(2)27(36)22-8-5-17(12-32-22)23-11-24(35-15-34-23)33-13-18(14-38-4)19-6-7-21(29)25-20(28(37)30-3)9-10-31-26(19)25/h5-12,15-16,18,27,36H,13-14H2,1-4H3,(H,30,37)(H,33,34,35)
InChIKeyFKKJVAWFXLGJRJ-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.83
Rot. Bonds10

About 5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide

5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 123202767) has the molecular formula C28H31FN6O2S and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID123202767
Molecular FormulaC28H31FN6O2S
Molecular Weight534.66 g/mol
Exact Mass534.22
IUPAC Name5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(CNc3cc(-c4ccc(C(O)C(C)C)nc4)ncn3)CSC)ccc(F)c12
InChIInChI=1S/C28H31FN6O2S/c1-16(2)27(36)22-8-5-17(12-32-22)23-11-24(35-15-34-23)33-13-18(14-38-4)19-6-7-21(29)25-20(28(37)30-3)9-10-31-26(19)25/h5-12,15-16,18,27,36H,13-14H2,1-4H3,(H,30,37)(H,33,34,35)
InChIKeyFKKJVAWFXLGJRJ-UHFFFAOYSA-N
XLogP4.83
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide with MolForge

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Related Compounds

3-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzamide
CID 164629043
5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]pyridine-2-carboxamide
CID 166629991
3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one
CID 166635647
US11839613, Example 153
CID 156273126
US11866436, Example 55
CID 164915031
US10023557, Example 258
CID 124182250
US10023557, Example 263
CID 124182411
US10023557, Example 262
CID 124183030
US10023557, Example 257
CID 124183145
US10023557, Example 318
CID 124183179
9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one
CID 25226942
2-[2-[(6-Amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid
CID 67511167

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide (CID 123202767) is 5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(CNc3cc(-c4ccc(C(O)C(C)C)nc4)ncn3)CSC)ccc(F)c12.
What is the InChIKey of 5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is FKKJVAWFXLGJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2S/c1-16(2)27(36)22-8-5-17(12-32-22)23-11-24(35-15-34-23)33-13-18(14-38-4)19-6-7-21(29)25-20(28(37)30-3)9-10-31-26(19)25/h5-12,15-16,18,27,36H,13-14H2,1-4H3,(H,30,37)(H,33,34,35).
What are the key properties of 5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-[1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123202767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).