methyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate

C28H32F3N5O2 — CID 24784681

IUPACmethyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate
SMILESCOC(=O)C(C)(C)c1ccc(Nc2nc(C(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C28H32F3N5O2/c1-17(2)23-34-22-13-16-36(25-21(28(29,30)31)7-6-14-32-25)15-12-20(22)24(35-23)33-19-10-8-18(9-11-19)27(3,4)26(37)38-5/h6-11,14,17H,12-13,15-16H2,1-5H3,(H,33,34,35)
InChIKeyGCBKCRNQMCIQID-UHFFFAOYSA-N
MW527.59 g/mol
LogP5.81
Rot. Bonds6

About methyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate

methyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate (PubChem CID 24784681) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is methyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate
PubChem CID24784681
Molecular FormulaC28H32F3N5O2
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC Namemethyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate
SMILESCOC(=O)C(C)(C)c1ccc(Nc2nc(C(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C28H32F3N5O2/c1-17(2)23-34-22-13-16-36(25-21(28(29,30)31)7-6-14-32-25)15-12-20(22)24(35-23)33-19-10-8-18(9-11-19)27(3,4)26(37)38-5/h6-11,14,17H,12-13,15-16H2,1-5H3,(H,33,34,35)
InChIKeyGCBKCRNQMCIQID-UHFFFAOYSA-N
XLogP5.81
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate?
The IUPAC name of methyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate (CID 24784681) is methyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate is COC(=O)C(C)(C)c1ccc(Nc2nc(C(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.
What is the InChIKey of methyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate?
The InChIKey is GCBKCRNQMCIQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-17(2)23-34-22-13-16-36(25-21(28(29,30)31)7-6-14-32-25)15-12-20(22)24(35-23)33-19-10-8-18(9-11-19)27(3,4)26(37)38-5/h6-11,14,17H,12-13,15-16H2,1-5H3,(H,33,34,35).
What are the key properties of methyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate?
methyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate has a molecular weight of 527.59 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate is sourced from PubChem (CID 24784681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).