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

C24H25F3N6O2 — CID 58972638

IUPACmethyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(N(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C24H25F3N6O2/c1-32(2)23-30-19-11-14-33(21-18(24(25,26)27)5-4-12-28-21)13-10-17(19)20(31-23)29-16-8-6-15(7-9-16)22(34)35-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,29,30,31)
InChIKeyLXANOUTXZXXGRH-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.09
Rot. Bonds5

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

methyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate (PubChem CID 58972638) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is methyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
PubChem CID58972638
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Namemethyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(N(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C24H25F3N6O2/c1-32(2)23-30-19-11-14-33(21-18(24(25,26)27)5-4-12-28-21)13-10-17(19)20(31-23)29-16-8-6-15(7-9-16)22(34)35-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,29,30,31)
InChIKeyLXANOUTXZXXGRH-UHFFFAOYSA-N
XLogP4.09
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate (CID 58972638) is methyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(N(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.
What is the InChIKey of methyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?
The InChIKey is LXANOUTXZXXGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-32(2)23-30-19-11-14-33(21-18(24(25,26)27)5-4-12-28-21)13-10-17(19)20(31-23)29-16-8-6-15(7-9-16)22(34)35-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,29,30,31).
What are the key properties of methyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?
methyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate has a molecular weight of 486.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(dimethylamino)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate is sourced from PubChem (CID 58972638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).