N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide

C27H30N6OS — CID 123266333

IUPACN,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1cc(C)nc2c(C(C)C(CNc3cc(-c4ccc(C)nc4)ncn3)SC)cccc12
InChIInChI=1S/C27H30N6OS/c1-16-9-10-19(13-29-16)23-12-25(32-15-31-23)30-14-24(35-5)18(3)20-7-6-8-21-22(27(34)28-4)11-17(2)33-26(20)21/h6-13,15,18,24H,14H2,1-5H3,(H,28,34)(H,30,31,32)
InChIKeySSJFJZVHJGCLOZ-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.01
Rot. Bonds8

About N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide

N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide (PubChem CID 123266333) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide
PubChem CID123266333
Molecular FormulaC27H30N6OS
Molecular Weight486.65 g/mol
Exact Mass486.22
IUPAC NameN,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1cc(C)nc2c(C(C)C(CNc3cc(-c4ccc(C)nc4)ncn3)SC)cccc12
InChIInChI=1S/C27H30N6OS/c1-16-9-10-19(13-29-16)23-12-25(32-15-31-23)30-14-24(35-5)18(3)20-7-6-8-21-22(27(34)28-4)11-17(2)33-26(20)21/h6-13,15,18,24H,14H2,1-5H3,(H,28,34)(H,30,31,32)
InChIKeySSJFJZVHJGCLOZ-UHFFFAOYSA-N
XLogP5.01
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123316579
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-[[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-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide
CID 118982772
8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982725
6-(6-methyl-3-pyridinyl)-N-[(2S)-2-(4-methylquinazolin-8-yl)propyl]pyrimidin-4-amine;sulfane
CID 157078811
N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982913
5-fluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 157486204
8-[(2S)-1-[[6-(2-methoxy-6-methyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982830
8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide
CID 134289219
N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 123955080
N-methyl-8-[(2S)-1-[[6-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982721

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide?
The IUPAC name of N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide (CID 123266333) is N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide is CNC(=O)c1cc(C)nc2c(C(C)C(CNc3cc(-c4ccc(C)nc4)ncn3)SC)cccc12.
What is the InChIKey of N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide?
The InChIKey is SSJFJZVHJGCLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-16-9-10-19(13-29-16)23-12-25(32-15-31-23)30-14-24(35-5)18(3)20-7-6-8-21-22(27(34)28-4)11-17(2)33-26(20)21/h6-13,15,18,24H,14H2,1-5H3,(H,28,34)(H,30,31,32).
What are the key properties of N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide?
N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide has a molecular weight of 486.65 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 123266333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).