cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine

C24H24F3N5OS — CID 157022359

IUPACcis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESFC(F)(F)Cc1cc2c(N[C@@H]3CCC[C@H](NCc4ccc(-c5ncco5)cc4)C3)ncnc2s1
InChIInChI=1S/C24H24F3N5OS/c25-24(26,27)12-19-11-20-21(30-14-31-23(20)34-19)32-18-3-1-2-17(10-18)29-13-15-4-6-16(7-5-15)22-28-8-9-33-22/h4-9,11,14,17-18,29H,1-3,10,12-13H2,(H,30,31,32)/t17-,18+/m0/s1
InChIKeyVMXOJSXLNLNSSZ-ZWKOTPCHSA-N
MW487.55 g/mol
LogP5.96
Rot. Bonds7

About cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine

cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 157022359) has the molecular formula C24H24F3N5OS and a molecular weight of 487.55 g/mol. Its IUPAC name is cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
PubChem CID157022359
Molecular FormulaC24H24F3N5OS
Molecular Weight487.55 g/mol
Exact Mass487.17
IUPAC Namecis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESFC(F)(F)Cc1cc2c(N[C@@H]3CCC[C@H](NCc4ccc(-c5ncco5)cc4)C3)ncnc2s1
InChIInChI=1S/C24H24F3N5OS/c25-24(26,27)12-19-11-20-21(30-14-31-23(20)34-19)32-18-3-1-2-17(10-18)29-13-15-4-6-16(7-5-15)22-28-8-9-33-22/h4-9,11,14,17-18,29H,1-3,10,12-13H2,(H,30,31,32)/t17-,18+/m0/s1
InChIKeyVMXOJSXLNLNSSZ-ZWKOTPCHSA-N
XLogP5.96
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (CID 157022359) is cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is FC(F)(F)Cc1cc2c(N[C@@H]3CCC[C@H](NCc4ccc(-c5ncco5)cc4)C3)ncnc2s1.
What is the InChIKey of cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is VMXOJSXLNLNSSZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H24F3N5OS/c25-24(26,27)12-19-11-20-21(30-14-31-23(20)34-19)32-18-3-1-2-17(10-18)29-13-15-4-6-16(7-5-15)22-28-8-9-33-22/h4-9,11,14,17-18,29H,1-3,10,12-13H2,(H,30,31,32)/t17-,18+/m0/s1.
What are the key properties of cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 487.55 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 157022359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).