methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate

C26H28F4N6O3 — CID 68949220

IUPACmethyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(NC2NC(N3CCOCC3)NC3=C2CCN(c2ncccc2C(F)(F)F)C=C3)cc1F
InChIInChI=1S/C26H28F4N6O3/c1-38-24(37)17-5-4-16(15-20(17)27)32-22-18-6-9-35(23-19(26(28,29)30)3-2-8-31-23)10-7-21(18)33-25(34-22)36-11-13-39-14-12-36/h2-5,7-8,10,15,22,25,32-34H,6,9,11-14H2,1H3
InChIKeyZHPJCLQFAHIZJB-UHFFFAOYSA-N
MW548.54 g/mol
LogP3.25
Rot. Bonds5

About methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate

methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate (PubChem CID 68949220) has the molecular formula C26H28F4N6O3 and a molecular weight of 548.54 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
PubChem CID68949220
Molecular FormulaC26H28F4N6O3
Molecular Weight548.54 g/mol
Exact Mass548.22
IUPAC Namemethyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(NC2NC(N3CCOCC3)NC3=C2CCN(c2ncccc2C(F)(F)F)C=C3)cc1F
InChIInChI=1S/C26H28F4N6O3/c1-38-24(37)17-5-4-16(15-20(17)27)32-22-18-6-9-35(23-19(26(28,29)30)3-2-8-31-23)10-7-21(18)33-25(34-22)36-11-13-39-14-12-36/h2-5,7-8,10,15,22,25,32-34H,6,9,11-14H2,1H3
InChIKeyZHPJCLQFAHIZJB-UHFFFAOYSA-N
XLogP3.25
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.54
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate (CID 68949220) is methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate is COC(=O)c1ccc(NC2NC(N3CCOCC3)NC3=C2CCN(c2ncccc2C(F)(F)F)C=C3)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?
The InChIKey is ZHPJCLQFAHIZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N6O3/c1-38-24(37)17-5-4-16(15-20(17)27)32-22-18-6-9-35(23-19(26(28,29)30)3-2-8-31-23)10-7-21(18)33-25(34-22)36-11-13-39-14-12-36/h2-5,7-8,10,15,22,25,32-34H,6,9,11-14H2,1H3.
What are the key properties of methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate?
methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate has a molecular weight of 548.54 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate is sourced from PubChem (CID 68949220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).