N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

C29H32N6O2S — CID 123910963

IUPACN-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(CNc3cc(-c4ccc(N5CCOCC5)cc4)ncn3)CSC)cccc12
InChIInChI=1S/C29H32N6O2S/c1-30-29(36)25-10-11-31-28-23(4-3-5-24(25)28)21(18-38-2)17-32-27-16-26(33-19-34-27)20-6-8-22(9-7-20)35-12-14-37-15-13-35/h3-11,16,19,21H,12-15,17-18H2,1-2H3,(H,30,36)(H,32,33,34)
InChIKeyVAGPESBKQLMTPG-UHFFFAOYSA-N
MW528.68 g/mol
LogP4.45
Rot. Bonds9

About N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (PubChem CID 123910963) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
PubChem CID123910963
Molecular FormulaC29H32N6O2S
Molecular Weight528.68 g/mol
Exact Mass528.23
IUPAC NameN-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(CNc3cc(-c4ccc(N5CCOCC5)cc4)ncn3)CSC)cccc12
InChIInChI=1S/C29H32N6O2S/c1-30-29(36)25-10-11-31-28-23(4-3-5-24(25)28)21(18-38-2)17-32-27-16-26(33-19-34-27)20-6-8-22(9-7-20)35-12-14-37-15-13-35/h3-11,16,19,21H,12-15,17-18H2,1-2H3,(H,30,36)(H,32,33,34)
InChIKeyVAGPESBKQLMTPG-UHFFFAOYSA-N
XLogP4.45
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123420501
N-methyl-8-[(2S)-1-[[6-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 160831818
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
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-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide
CID 123691602
8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
CID 130428797
8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123160704
4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid
CID 135217671
N-methyl-8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]quinazoline-4-carboxamide
CID 123350740
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

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The IUPAC name of N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (CID 123910963) is N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(CNc3cc(-c4ccc(N5CCOCC5)cc4)ncn3)CSC)cccc12.
What is the InChIKey of N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The InChIKey is VAGPESBKQLMTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2S/c1-30-29(36)25-10-11-31-28-23(4-3-5-24(25)28)21(18-38-2)17-32-27-16-26(33-19-34-27)20-6-8-22(9-7-20)35-12-14-37-15-13-35/h3-11,16,19,21H,12-15,17-18H2,1-2H3,(H,30,36)(H,32,33,34).
What are the key properties of N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 123910963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).