methyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate

C26H33FN4O3 — CID 70309071

IUPACmethyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate
SMILESC=C(NCC1(C)CCC(C)(C(=O)OC)CC1)c1cc(NC(=O)Cc2ccc(F)c(C)c2)ncn1
InChIInChI=1S/C26H33FN4O3/c1-17-12-19(6-7-20(17)27)13-23(32)31-22-14-21(29-16-30-22)18(2)28-15-25(3)8-10-26(4,11-9-25)24(33)34-5/h6-7,12,14,16,28H,2,8-11,13,15H2,1,3-5H3,(H,29,30,31,32)
InChIKeyVGOIKHHFVITNDI-UHFFFAOYSA-N
MW468.57 g/mol
LogP4.43
Rot. Bonds8

About methyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate

methyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate (PubChem CID 70309071) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is methyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate
PubChem CID70309071
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Namemethyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate
SMILESC=C(NCC1(C)CCC(C)(C(=O)OC)CC1)c1cc(NC(=O)Cc2ccc(F)c(C)c2)ncn1
InChIInChI=1S/C26H33FN4O3/c1-17-12-19(6-7-20(17)27)13-23(32)31-22-14-21(29-16-30-22)18(2)28-15-25(3)8-10-26(4,11-9-25)24(33)34-5/h6-7,12,14,16,28H,2,8-11,13,15H2,1,3-5H3,(H,29,30,31,32)
InChIKeyVGOIKHHFVITNDI-UHFFFAOYSA-N
XLogP4.43
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate (CID 70309071) is methyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate is C=C(NCC1(C)CCC(C)(C(=O)OC)CC1)c1cc(NC(=O)Cc2ccc(F)c(C)c2)ncn1.
What is the InChIKey of methyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is VGOIKHHFVITNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-17-12-19(6-7-20(17)27)13-23(32)31-22-14-21(29-16-30-22)18(2)28-15-25(3)8-10-26(4,11-9-25)24(33)34-5/h6-7,12,14,16,28H,2,8-11,13,15H2,1,3-5H3,(H,29,30,31,32).
What are the key properties of methyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate?
methyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 468.57 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidin-4-yl]ethenylamino]methyl]-1,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 70309071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).