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

C27H29FN6O2S — CID 123218998

IUPAC8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(CNc3cc(-c4cnc(C(C)(C)O)c(F)c4)ncn3)CSC)cccc12
InChIInChI=1S/C27H29FN6O2S/c1-27(2,36)25-21(28)10-16(12-32-25)22-11-23(34-15-33-22)31-13-17(14-37-4)18-6-5-7-19-20(26(35)29-3)8-9-30-24(18)19/h5-12,15,17,36H,13-14H2,1-4H3,(H,29,35)(H,31,33,34)
InChIKeySXVOTXAXCPDUKZ-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.37
Rot. Bonds9

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

8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 123218998) has the molecular formula C27H29FN6O2S and a molecular weight of 520.63 g/mol. Its IUPAC name is 8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID123218998
Molecular FormulaC27H29FN6O2S
Molecular Weight520.63 g/mol
Exact Mass520.21
IUPAC Name8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(CNc3cc(-c4cnc(C(C)(C)O)c(F)c4)ncn3)CSC)cccc12
InChIInChI=1S/C27H29FN6O2S/c1-27(2,36)25-21(28)10-16(12-32-25)22-11-23(34-15-33-22)31-13-17(14-37-4)18-6-5-7-19-20(26(35)29-3)8-9-30-24(18)19/h5-12,15,17,36H,13-14H2,1-4H3,(H,29,35)(H,31,33,34)
InChIKeySXVOTXAXCPDUKZ-UHFFFAOYSA-N
XLogP4.37
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-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
[4-Hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone
CID 121493705
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
3-[[8-[6-(4-Methylpiperazin-1-yl)pyridin-3-yl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid
CID 67101898
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
8-[(2S)-1-[[6-(5-fluoro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 72187733
8-[(2S)-1-[[6-(6-methylpyridin-3-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-(2,2,2-trifluoroethyl)quinoline-4-carboxamide
CID 72187874

Frequently Asked Questions

What is the IUPAC name of 8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide (CID 123218998) is 8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(CNc3cc(-c4cnc(C(C)(C)O)c(F)c4)ncn3)CSC)cccc12.
What is the InChIKey of 8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is SXVOTXAXCPDUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2S/c1-27(2,36)25-21(28)10-16(12-32-25)22-11-23(34-15-33-22)31-13-17(14-37-4)18-6-5-7-19-20(26(35)29-3)8-9-30-24(18)19/h5-12,15,17,36H,13-14H2,1-4H3,(H,29,35)(H,31,33,34).
What are the key properties of 8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123218998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).