8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide

C27H29N5O2S — CID 123691602

IUPAC8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(CNc3cc(-c4ccc(C(C)OC)cc4)ncn3)SC)cccc12
InChIInChI=1S/C27H29N5O2S/c1-17(34-3)18-8-10-19(11-9-18)23-14-25(32-16-31-23)30-15-24(35-4)22-7-5-6-20-21(27(33)28-2)12-13-29-26(20)22/h5-14,16-17,24H,15H2,1-4H3,(H,28,33)(H,30,31,32)
InChIKeyBMSGVYIYDNXRBW-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.28
Rot. Bonds9

About 8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide

8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide (PubChem CID 123691602) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide
PubChem CID123691602
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(CNc3cc(-c4ccc(C(C)OC)cc4)ncn3)SC)cccc12
InChIInChI=1S/C27H29N5O2S/c1-17(34-3)18-8-10-19(11-9-18)23-14-25(32-16-31-23)30-15-24(35-4)22-7-5-6-20-21(27(33)28-2)12-13-29-26(20)22/h5-14,16-17,24H,15H2,1-4H3,(H,28,33)(H,30,31,32)
InChIKeyBMSGVYIYDNXRBW-UHFFFAOYSA-N
XLogP5.28
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide with MolForge

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Related Compounds

8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 134289326
N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 159236104
8-[(2S)-1-[[6-(4-ethylsulfonylphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 161390100
8-[(2S)-1-[[6-[4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118029910
N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 130428762
N-methyl-8-[(2S)-1-[[6-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982798
8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123788106
N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 123910963
8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 123592013
8-[(2S)-1-[[6-[4-(2-cyanopropan-2-yl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 160890698
8-[(2S)-1-[[6-(2-methoxy-6-methyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982830
4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid
CID 135217671

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide (CID 123691602) is 8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(CNc3cc(-c4ccc(C(C)OC)cc4)ncn3)SC)cccc12.
What is the InChIKey of 8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide?
The InChIKey is BMSGVYIYDNXRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-17(34-3)18-8-10-19(11-9-18)23-14-25(32-16-31-23)30-15-24(35-4)22-7-5-6-20-21(27(33)28-2)12-13-29-26(20)22/h5-14,16-17,24H,15H2,1-4H3,(H,28,33)(H,30,31,32).
What are the key properties of 8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide?
8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123691602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).