2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine

C34H45FN6 — CID 137401013

IUPAC2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine
SMILESC=C(Nc1cc(CC)nc(C2CCCCC2)n1)N1CCCCN(C)C2=CCC=C(c3cccc(C(C)(C)F)c3)N=C21
InChIInChI=1S/C34H45FN6/c1-6-28-23-31(39-32(37-28)25-14-8-7-9-15-25)36-24(2)41-21-11-10-20-40(5)30-19-13-18-29(38-33(30)41)26-16-12-17-27(22-26)34(3,4)35/h12,16-19,22-23,25H,2,6-11,13-15,20-21H2,1,3-5H3,(H,36,37,39)
InChIKeyUYTZDDAKMIVBLL-UHFFFAOYSA-N
MW556.77 g/mol
LogP7.93
Rot. Bonds7

About 2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine

2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine (PubChem CID 137401013) has the molecular formula C34H45FN6 and a molecular weight of 556.77 g/mol. Its IUPAC name is 2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine
PubChem CID137401013
Molecular FormulaC34H45FN6
Molecular Weight556.77 g/mol
Exact Mass556.37
IUPAC Name2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine
SMILESC=C(Nc1cc(CC)nc(C2CCCCC2)n1)N1CCCCN(C)C2=CCC=C(c3cccc(C(C)(C)F)c3)N=C21
InChIInChI=1S/C34H45FN6/c1-6-28-23-31(39-32(37-28)25-14-8-7-9-15-25)36-24(2)41-21-11-10-20-40(5)30-19-13-18-29(38-33(30)41)26-16-12-17-27(22-26)34(3,4)35/h12,16-19,22-23,25H,2,6-11,13-15,20-21H2,1,3-5H3,(H,36,37,39)
InChIKeyUYTZDDAKMIVBLL-UHFFFAOYSA-N
XLogP7.93
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine?
The IUPAC name of 2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine (CID 137401013) is 2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine?
The canonical SMILES for 2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine is C=C(Nc1cc(CC)nc(C2CCCCC2)n1)N1CCCCN(C)C2=CCC=C(c3cccc(C(C)(C)F)c3)N=C21.
What is the InChIKey of 2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine?
The InChIKey is UYTZDDAKMIVBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN6/c1-6-28-23-31(39-32(37-28)25-14-8-7-9-15-25)36-24(2)41-21-11-10-20-40(5)30-19-13-18-29(38-33(30)41)26-16-12-17-27(22-26)34(3,4)35/h12,16-19,22-23,25H,2,6-11,13-15,20-21H2,1,3-5H3,(H,36,37,39).
What are the key properties of 2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine?
2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine has a molecular weight of 556.77 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine is sourced from PubChem (CID 137401013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).