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

C30H35N7O2S — CID 123420501

IUPACN-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)C(CNc3cc(-c4ccnc(N5CCOCC5)c4)ncn3)CSC)cccc12
InChIInChI=1S/C30H35N7O2S/c1-20(23-5-4-6-24-25(30(38)31-2)8-10-33-29(23)24)22(18-40-3)17-34-27-16-26(35-19-36-27)21-7-9-32-28(15-21)37-11-13-39-14-12-37/h4-10,15-16,19-20,22H,11-14,17-18H2,1-3H3,(H,31,38)(H,34,35,36)
InChIKeyRBYUZJYVCQSRDY-UHFFFAOYSA-N
MW557.72 g/mol
LogP4.48
Rot. Bonds10

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

N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (PubChem CID 123420501) has the molecular formula C30H35N7O2S and a molecular weight of 557.72 g/mol. Its IUPAC name is N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
PubChem CID123420501
Molecular FormulaC30H35N7O2S
Molecular Weight557.72 g/mol
Exact Mass557.26
IUPAC NameN-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)C(CNc3cc(-c4ccnc(N5CCOCC5)c4)ncn3)CSC)cccc12
InChIInChI=1S/C30H35N7O2S/c1-20(23-5-4-6-24-25(30(38)31-2)8-10-33-29(23)24)22(18-40-3)17-34-27-16-26(35-19-36-27)21-7-9-32-28(15-21)37-11-13-39-14-12-37/h4-10,15-16,19-20,22H,11-14,17-18H2,1-3H3,(H,31,38)(H,34,35,36)
InChIKeyRBYUZJYVCQSRDY-UHFFFAOYSA-N
XLogP4.48
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 123910963
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-[(2S)-1-[[6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 159476616
N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(4-oxoimidazolidin-1-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123192049
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
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-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 130428830
8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 134289326
8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123788106
8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 160703235
8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide
CID 123691602

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The IUPAC name of 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) is N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)C(CNc3cc(-c4ccnc(N5CCOCC5)c4)ncn3)CSC)cccc12.
What is the InChIKey of N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The InChIKey is RBYUZJYVCQSRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2S/c1-20(23-5-4-6-24-25(30(38)31-2)8-10-33-29(23)24)22(18-40-3)17-34-27-16-26(35-19-36-27)21-7-9-32-28(15-21)37-11-13-39-14-12-37/h4-10,15-16,19-20,22H,11-14,17-18H2,1-3H3,(H,31,38)(H,34,35,36).
What are the key properties of N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide has a molecular weight of 557.72 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 123420501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).