N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

C24H29N7O2S — CID 123192049

IUPACN-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)C(CNc3cc(N4CNC(=O)C4)ncn3)CSC)cccc12
InChIInChI=1S/C24H29N7O2S/c1-15(17-5-4-6-18-19(24(33)25-2)7-8-26-23(17)18)16(12-34-3)10-27-20-9-21(29-13-28-20)31-11-22(32)30-14-31/h4-9,13,15-16H,10-12,14H2,1-3H3,(H,25,33)(H,30,32)(H,27,28,29)
InChIKeyASEPLEWXXMKVQN-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.47
Rot. Bonds9

About N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (PubChem CID 123192049) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
PubChem CID123192049
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC NameN-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)C(CNc3cc(N4CNC(=O)C4)ncn3)CSC)cccc12
InChIInChI=1S/C24H29N7O2S/c1-15(17-5-4-6-18-19(24(33)25-2)7-8-26-23(17)18)16(12-34-3)10-27-20-9-21(29-13-28-20)31-11-22(32)30-14-31/h4-9,13,15-16H,10-12,14H2,1-3H3,(H,25,33)(H,30,32)(H,27,28,29)
InChIKeyASEPLEWXXMKVQN-UHFFFAOYSA-N
XLogP2.47
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123420501
8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
CID 123261818
N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 123910963
8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123788106
N-methyl-8-[(2S)-1-[[6-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982798
N-methyl-8-[3-methyl-4-[[6-(2-methyl-1H-imidazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123450005
N-methyl-8-[(2S)-1-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 158388948
8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide
CID 123691602
8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123160704
N-methyl-8-[(2S)-1-[[6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 159476616
8-[4-[[6-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123881024
8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982808

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The IUPAC name of N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (CID 123192049) is N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)C(CNc3cc(N4CNC(=O)C4)ncn3)CSC)cccc12.
What is the InChIKey of N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The InChIKey is ASEPLEWXXMKVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-15(17-5-4-6-18-19(24(33)25-2)7-8-26-23(17)18)16(12-34-3)10-27-20-9-21(29-13-28-20)31-11-22(32)30-14-31/h4-9,13,15-16H,10-12,14H2,1-3H3,(H,25,33)(H,30,32)(H,27,28,29).
What are the key properties of N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 123192049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).