propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate

C27H35F3N4O2 — CID 144857617

IUPACpropan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
SMILESCC1CC2CC(C1)CC(C)(Nc1ccc(C(=O)OC(C)C)cc1NC(c1cncnc1)C(F)(F)F)C2
InChIInChI=1S/C27H35F3N4O2/c1-16(2)36-25(35)20-5-6-22(34-26(4)11-18-7-17(3)8-19(9-18)12-26)23(10-20)33-24(27(28,29)30)21-13-31-15-32-14-21/h5-6,10,13-19,24,33-34H,7-9,11-12H2,1-4H3
InChIKeyUQWDNODHARNWMG-UHFFFAOYSA-N
MW504.60 g/mol
LogP6.77
Rot. Bonds7

About propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate

propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate (PubChem CID 144857617) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
PubChem CID144857617
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Namepropan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
SMILESCC1CC2CC(C1)CC(C)(Nc1ccc(C(=O)OC(C)C)cc1NC(c1cncnc1)C(F)(F)F)C2
InChIInChI=1S/C27H35F3N4O2/c1-16(2)36-25(35)20-5-6-22(34-26(4)11-18-7-17(3)8-19(9-18)12-26)23(10-20)33-24(27(28,29)30)21-13-31-15-32-14-21/h5-6,10,13-19,24,33-34H,7-9,11-12H2,1-4H3
InChIKeyUQWDNODHARNWMG-UHFFFAOYSA-N
XLogP6.77
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-tert-Butyl 4-(adamantan-1-ylamino)-3-((pyrimidin-5-ylmethylene)amino)benzoate
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CID 71767527
Ethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate
CID 122195503
Ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate
CID 71767964
Benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate
CID 90667459
Benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate
CID 73353595
5-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-2-benzofuran-1-one
CID 172441177
Tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate
CID 118143902
Methyl 2,3-difluoro-4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate
CID 17831906
Ethyl 2-fluoro-4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate
CID 17831931
Ethyl 4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(trifluoromethyl)benzoate
CID 17831949
Methyl 3-[4-(pyrimidin-2-ylamino)piperidin-1-yl]-5-(trifluoromethyl)benzoate
CID 17832591

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate (CID 144857617) is propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate is CC1CC2CC(C1)CC(C)(Nc1ccc(C(=O)OC(C)C)cc1NC(c1cncnc1)C(F)(F)F)C2.
What is the InChIKey of propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
The InChIKey is UQWDNODHARNWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O2/c1-16(2)36-25(35)20-5-6-22(34-26(4)11-18-7-17(3)8-19(9-18)12-26)23(10-20)33-24(27(28,29)30)21-13-31-15-32-14-21/h5-6,10,13-19,24,33-34H,7-9,11-12H2,1-4H3.
What are the key properties of propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate has a molecular weight of 504.60 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate is sourced from PubChem (CID 144857617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).