8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide

C29H33N7O2S — CID 123261818

IUPAC8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(CNc3cc(-c4ccnc(N5CCC(O)CC5)c4)ncn3)CSC)cccc12
InChIInChI=1S/C29H33N7O2S/c1-30-29(38)24-7-11-32-28-22(4-3-5-23(24)28)20(17-39-2)16-33-26-15-25(34-18-35-26)19-6-10-31-27(14-19)36-12-8-21(37)9-13-36/h3-7,10-11,14-15,18,20-21,37H,8-9,12-13,16-17H2,1-2H3,(H,30,38)(H,33,34,35)
InChIKeyOMWQYBUNIAVSGI-UHFFFAOYSA-N
MW543.70 g/mol
LogP3.97
Rot. Bonds9

About 8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide

8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 123261818) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is 8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID123261818
Molecular FormulaC29H33N7O2S
Molecular Weight543.70 g/mol
Exact Mass543.24
IUPAC Name8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(CNc3cc(-c4ccnc(N5CCC(O)CC5)c4)ncn3)CSC)cccc12
InChIInChI=1S/C29H33N7O2S/c1-30-29(38)24-7-11-32-28-22(4-3-5-23(24)28)20(17-39-2)16-33-26-15-25(34-18-35-26)19-6-10-31-27(14-19)36-12-8-21(37)9-13-36/h3-7,10-11,14-15,18,20-21,37H,8-9,12-13,16-17H2,1-2H3,(H,30,38)(H,33,34,35)
InChIKeyOMWQYBUNIAVSGI-UHFFFAOYSA-N
XLogP3.97
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 123910963
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-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 158388948
8-[(2S)-1-[[6-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982740
N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 130428830
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-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
CID 130428797
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
N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 158911436
8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 121440564
N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 134289039

Frequently Asked Questions

What is the IUPAC name of 8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide (CID 123261818) is 8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(CNc3cc(-c4ccnc(N5CCC(O)CC5)c4)ncn3)CSC)cccc12.
What is the InChIKey of 8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is OMWQYBUNIAVSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2S/c1-30-29(38)24-7-11-32-28-22(4-3-5-23(24)28)20(17-39-2)16-33-26-15-25(34-18-35-26)19-6-10-31-27(14-19)36-12-8-21(37)9-13-36/h3-7,10-11,14-15,18,20-21,37H,8-9,12-13,16-17H2,1-2H3,(H,30,38)(H,33,34,35).
What are the key properties of 8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 543.70 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[6-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123261818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).