N-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride

C27H33Cl2N7O2S2 — CID 87228745

IUPACN-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride
SMILESCC(C)Cc1csc(Nc2ncc(Sc3ncccn3)cc2Oc2cccc(C(=O)NCCN(C)C)c2)n1.Cl.Cl
InChIInChI=1S/C27H31N7O2S2.2ClH/c1-18(2)13-20-17-37-27(32-20)33-24-23(15-22(16-31-24)38-26-29-9-6-10-30-26)36-21-8-5-7-19(14-21)25(35)28-11-12-34(3)4;;/h5-10,14-18H,11-13H2,1-4H3,(H,28,35)(H,31,32,33);2*1H
InChIKeyMCUWCSSYKSNJHV-UHFFFAOYSA-N
MW622.65 g/mol
LogP6.35
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride

N-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride (PubChem CID 87228745) has the molecular formula C27H33Cl2N7O2S2 and a molecular weight of 622.65 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride
PubChem CID87228745
Molecular FormulaC27H33Cl2N7O2S2
Molecular Weight622.65 g/mol
Exact Mass621.15
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride
SMILESCC(C)Cc1csc(Nc2ncc(Sc3ncccn3)cc2Oc2cccc(C(=O)NCCN(C)C)c2)n1.Cl.Cl
InChIInChI=1S/C27H31N7O2S2.2ClH/c1-18(2)13-20-17-37-27(32-20)33-24-23(15-22(16-31-24)38-26-29-9-6-10-30-26)36-21-8-5-7-19(14-21)25(35)28-11-12-34(3)4;;/h5-10,14-18H,11-13H2,1-4H3,(H,28,35)(H,31,32,33);2*1H
InChIKeyMCUWCSSYKSNJHV-UHFFFAOYSA-N
XLogP6.35
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride (CID 87228745) is N-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride is CC(C)Cc1csc(Nc2ncc(Sc3ncccn3)cc2Oc2cccc(C(=O)NCCN(C)C)c2)n1.Cl.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride?
The InChIKey is MCUWCSSYKSNJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S2.2ClH/c1-18(2)13-20-17-37-27(32-20)33-24-23(15-22(16-31-24)38-26-29-9-6-10-30-26)36-21-8-5-7-19(14-21)25(35)28-11-12-34(3)4;;/h5-10,14-18H,11-13H2,1-4H3,(H,28,35)(H,31,32,33);2*1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride?
N-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride has a molecular weight of 622.65 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[2-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-pyrimidin-2-ylsulfanyl-3-pyridinyl]oxy]benzamide;dihydrochloride is sourced from PubChem (CID 87228745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).