methyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate

C23H27ClN6O3 — CID 130254637

IUPACmethyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate
SMILESC=C(C)c1c(N)ncnc1N(C)C(C)c1cc(Cl)c(C#N)c(C2CN(C(=O)OC)C2)c1OC
InChIInChI=1S/C23H27ClN6O3/c1-12(2)18-21(26)27-11-28-22(18)29(4)13(3)15-7-17(24)16(8-25)19(20(15)32-5)14-9-30(10-14)23(31)33-6/h7,11,13-14H,1,9-10H2,2-6H3,(H2,26,27,28)
InChIKeyPTDDFJDRGLIODY-UHFFFAOYSA-N
MW470.96 g/mol
LogP3.99
Rot. Bonds6

About methyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate

methyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate (PubChem CID 130254637) has the molecular formula C23H27ClN6O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is methyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate
PubChem CID130254637
Molecular FormulaC23H27ClN6O3
Molecular Weight470.96 g/mol
Exact Mass470.18
IUPAC Namemethyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate
SMILESC=C(C)c1c(N)ncnc1N(C)C(C)c1cc(Cl)c(C#N)c(C2CN(C(=O)OC)C2)c1OC
InChIInChI=1S/C23H27ClN6O3/c1-12(2)18-21(26)27-11-28-22(18)29(4)13(3)15-7-17(24)16(8-25)19(20(15)32-5)14-9-30(10-14)23(31)33-6/h7,11,13-14H,1,9-10H2,2-6H3,(H2,26,27,28)
InChIKeyPTDDFJDRGLIODY-UHFFFAOYSA-N
XLogP3.99
TPSA117.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate (CID 130254637) is methyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate is C=C(C)c1c(N)ncnc1N(C)C(C)c1cc(Cl)c(C#N)c(C2CN(C(=O)OC)C2)c1OC.
What is the InChIKey of methyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate?
The InChIKey is PTDDFJDRGLIODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3/c1-12(2)18-21(26)27-11-28-22(18)29(4)13(3)15-7-17(24)16(8-25)19(20(15)32-5)14-9-30(10-14)23(31)33-6/h7,11,13-14H,1,9-10H2,2-6H3,(H2,26,27,28).
What are the key properties of methyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate?
methyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate has a molecular weight of 470.96 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)-methylamino]ethyl]-3-chloro-2-cyano-6-methoxyphenyl]azetidine-1-carboxylate is sourced from PubChem (CID 130254637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).