methyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate

C26H26ClF3N6O3 — CID 52948674

IUPACmethyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCc3nc(N4CCOCC4)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1
InChIInChI=1S/C26H26ClF3N6O3/c1-38-24(37)16-14-20(27)23(31-15-16)35-8-6-19-21(7-9-35)33-25(36-10-12-39-13-11-36)34-22(19)32-18-4-2-17(3-5-18)26(28,29)30/h2-5,14-15H,6-13H2,1H3,(H,32,33,34)
InChIKeyCRDVIZFTBBTUAW-UHFFFAOYSA-N
MW562.98 g/mol
LogP4.52
Rot. Bonds5

About methyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate

methyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate (PubChem CID 52948674) has the molecular formula C26H26ClF3N6O3 and a molecular weight of 562.98 g/mol. Its IUPAC name is methyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
PubChem CID52948674
Molecular FormulaC26H26ClF3N6O3
Molecular Weight562.98 g/mol
Exact Mass562.17
IUPAC Namemethyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCc3nc(N4CCOCC4)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1
InChIInChI=1S/C26H26ClF3N6O3/c1-38-24(37)16-14-20(27)23(31-15-16)35-8-6-19-21(7-9-35)33-25(36-10-12-39-13-11-36)34-22(19)32-18-4-2-17(3-5-18)26(28,29)30/h2-5,14-15H,6-13H2,1H3,(H,32,33,34)
InChIKeyCRDVIZFTBBTUAW-UHFFFAOYSA-N
XLogP4.52
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.98
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate (CID 52948674) is methyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2CCc3nc(N4CCOCC4)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1.
What is the InChIKey of methyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate?
The InChIKey is CRDVIZFTBBTUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O3/c1-38-24(37)16-14-20(27)23(31-15-16)35-8-6-19-21(7-9-35)33-25(36-10-12-39-13-11-36)34-22(19)32-18-4-2-17(3-5-18)26(28,29)30/h2-5,14-15H,6-13H2,1H3,(H,32,33,34).
What are the key properties of methyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate?
methyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate has a molecular weight of 562.98 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[2-morpholin-4-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate is sourced from PubChem (CID 52948674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).