7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C20H19ClF3N7OS2 — CID 172575650

IUPAC7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCSc2cc(-c3nc(Nc4cc(N)c(N(C)N)cc4Cl)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C20H19ClF3N7OS2/c1-30-3-4-33-15-7-14(34-17(15)18(30)32)16-9(20(22,23)24)8-27-19(29-16)28-12-6-11(25)13(31(2)26)5-10(12)21/h5-8H,3-4,25-26H2,1-2H3,(H,27,28,29)
InChIKeyXIISSZOVNQVAIQ-UHFFFAOYSA-N
MW530.00 g/mol
LogP4.69
Rot. Bonds4

About 7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 172575650) has the molecular formula C20H19ClF3N7OS2 and a molecular weight of 530.00 g/mol. Its IUPAC name is 7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID172575650
Molecular FormulaC20H19ClF3N7OS2
Molecular Weight530.00 g/mol
Exact Mass529.07
IUPAC Name7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCSc2cc(-c3nc(Nc4cc(N)c(N(C)N)cc4Cl)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C20H19ClF3N7OS2/c1-30-3-4-33-15-7-14(34-17(15)18(30)32)16-9(20(22,23)24)8-27-19(29-16)28-12-6-11(25)13(31(2)26)5-10(12)21/h5-8H,3-4,25-26H2,1-2H3,(H,27,28,29)
InChIKeyXIISSZOVNQVAIQ-UHFFFAOYSA-N
XLogP4.69
TPSA113.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 172575650) is 7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CN1CCSc2cc(-c3nc(Nc4cc(N)c(N(C)N)cc4Cl)ncc3C(F)(F)F)sc2C1=O.
What is the InChIKey of 7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is XIISSZOVNQVAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N7OS2/c1-30-3-4-33-15-7-14(34-17(15)18(30)32)16-9(20(22,23)24)8-27-19(29-16)28-12-6-11(25)13(31(2)26)5-10(12)21/h5-8H,3-4,25-26H2,1-2H3,(H,27,28,29).
What are the key properties of 7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 530.00 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[5-amino-4-[amino(methyl)amino]-2-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 172575650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).