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

C23H21ClF3N5O2S — CID 58972567

IUPACmethyl 5-chloro-6-[2-methylsulfanyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCc3nc(SC)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1
InChIInChI=1S/C23H21ClF3N5O2S/c1-34-21(33)13-11-17(24)20(28-12-13)32-9-7-16-18(8-10-32)30-22(35-2)31-19(16)29-15-5-3-14(4-6-15)23(25,26)27/h3-6,11-12H,7-10H2,1-2H3,(H,29,30,31)
InChIKeySNSPFVJWZAGRBI-UHFFFAOYSA-N
MW523.97 g/mol
LogP5.40
Rot. Bonds5

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

methyl 5-chloro-6-[2-methylsulfanyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate (PubChem CID 58972567) has the molecular formula C23H21ClF3N5O2S and a molecular weight of 523.97 g/mol. Its IUPAC name is methyl 5-chloro-6-[2-methylsulfanyl-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-methylsulfanyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
PubChem CID58972567
Molecular FormulaC23H21ClF3N5O2S
Molecular Weight523.97 g/mol
Exact Mass523.11
IUPAC Namemethyl 5-chloro-6-[2-methylsulfanyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCc3nc(SC)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1
InChIInChI=1S/C23H21ClF3N5O2S/c1-34-21(33)13-11-17(24)20(28-12-13)32-9-7-16-18(8-10-32)30-22(35-2)31-19(16)29-15-5-3-14(4-6-15)23(25,26)27/h3-6,11-12H,7-10H2,1-2H3,(H,29,30,31)
InChIKeySNSPFVJWZAGRBI-UHFFFAOYSA-N
XLogP5.40
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.97
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-chloro-6-[2-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate (CID 58972567) is methyl 5-chloro-6-[2-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2CCc3nc(SC)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1.
What is the InChIKey of methyl 5-chloro-6-[2-methylsulfanyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate?
The InChIKey is SNSPFVJWZAGRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O2S/c1-34-21(33)13-11-17(24)20(28-12-13)32-9-7-16-18(8-10-32)30-22(35-2)31-19(16)29-15-5-3-14(4-6-15)23(25,26)27/h3-6,11-12H,7-10H2,1-2H3,(H,29,30,31).
What are the key properties of methyl 5-chloro-6-[2-methylsulfanyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate?
methyl 5-chloro-6-[2-methylsulfanyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate has a molecular weight of 523.97 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[2-methylsulfanyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate is sourced from PubChem (CID 58972567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).