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;hydrochloride

C24H25ClF3N5OS — CID 157022358

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;hydrochloride
SMILESCl.FC(F)(F)Cc1cc2c(N[C@@H]3CCC[C@H](NCc4ccc(-c5ncco5)cc4)C3)ncnc2s1
InChIInChI=1S/C24H24F3N5OS.ClH/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);1H/t17-,18+;/m0./s1
InChIKeyHBVGONAWGYHMNM-CJRXIRLBSA-N
MW524.01 g/mol
LogP6.39
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;hydrochloride

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;hydrochloride (PubChem CID 157022358) has the molecular formula C24H25ClF3N5OS and a molecular weight of 524.01 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;hydrochloride.

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;hydrochloride
PubChem CID157022358
Molecular FormulaC24H25ClF3N5OS
Molecular Weight524.01 g/mol
Exact Mass523.14
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;hydrochloride
SMILESCl.FC(F)(F)Cc1cc2c(N[C@@H]3CCC[C@H](NCc4ccc(-c5ncco5)cc4)C3)ncnc2s1
InChIInChI=1S/C24H24F3N5OS.ClH/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);1H/t17-,18+;/m0./s1
InChIKeyHBVGONAWGYHMNM-CJRXIRLBSA-N
XLogP6.39
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.01
LogP ≤ 56.39
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;hydrochloride 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;hydrochloride?
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;hydrochloride (CID 157022358) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is HBVGONAWGYHMNM-CJRXIRLBSA-N. The full InChI is InChI=1S/C24H24F3N5OS.ClH/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);1H/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;hydrochloride?
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;hydrochloride has a molecular weight of 524.01 g/mol, XLogP of 6.39, 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;hydrochloride is sourced from PubChem (CID 157022358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).