5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide

C29H33FN6O2S — CID 123320917

IUPAC5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)C(CNc3cc(-c4ccc(C(C)(C)O)nc4)ncn3)CSC)ccc(F)c12
InChIInChI=1S/C29H33FN6O2S/c1-17(20-7-8-22(30)26-21(28(37)31-4)10-11-32-27(20)26)19(15-39-5)14-34-25-12-23(35-16-36-25)18-6-9-24(33-13-18)29(2,3)38/h6-13,16-17,19,38H,14-15H2,1-5H3,(H,31,37)(H,34,35,36)
InChIKeyRQQXXXPORVEIBL-UHFFFAOYSA-N
MW548.69 g/mol
LogP5.01
Rot. Bonds10

About 5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide

5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 123320917) has the molecular formula C29H33FN6O2S and a molecular weight of 548.69 g/mol. Its IUPAC name is 5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID123320917
Molecular FormulaC29H33FN6O2S
Molecular Weight548.69 g/mol
Exact Mass548.24
IUPAC Name5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)C(CNc3cc(-c4ccc(C(C)(C)O)nc4)ncn3)CSC)ccc(F)c12
InChIInChI=1S/C29H33FN6O2S/c1-17(20-7-8-22(30)26-21(28(37)31-4)10-11-32-27(20)26)19(15-39-5)14-34-25-12-23(35-16-36-25)18-6-9-24(33-13-18)29(2,3)38/h6-13,16-17,19,38H,14-15H2,1-5H3,(H,31,37)(H,34,35,36)
InChIKeyRQQXXXPORVEIBL-UHFFFAOYSA-N
XLogP5.01
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide with MolForge

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Launch Full Analysis

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
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
8-[(2S)-1-[[6-(6-amino-5-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 72187687
5-fluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 72187875
6-fluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 72187930
8-[(2S)-1-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 72187998
3-fluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 72188002

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide (CID 123320917) is 5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)C(CNc3cc(-c4ccc(C(C)(C)O)nc4)ncn3)CSC)ccc(F)c12.
What is the InChIKey of 5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is RQQXXXPORVEIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2S/c1-17(20-7-8-22(30)26-21(28(37)31-4)10-11-32-27(20)26)19(15-39-5)14-34-25-12-23(35-16-36-25)18-6-9-24(33-13-18)29(2,3)38/h6-13,16-17,19,38H,14-15H2,1-5H3,(H,31,37)(H,34,35,36).
What are the key properties of 5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide?
5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-[3-[[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123320917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).