4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C29H29F3N6O3S2 — CID 168888703

IUPAC4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4ccc(N5CC6CC(C5)N6)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1
InChIInChI=1S/C29H29F3N6O3S2/c30-29(31,32)21-12-33-28(35-22-6-5-19(10-20(22)15-1-2-15)37-13-16-9-17(14-37)34-16)36-25(21)23-11-24-26(42-23)27(39)38(18-3-4-18)7-8-43(24,40)41/h5-6,10-12,15-18,34H,1-4,7-9,13-14H2,(H,33,35,36)
InChIKeyJOUPNAIHMMJAOK-UHFFFAOYSA-N
MW630.72 g/mol
LogP4.79
Rot. Bonds6

About 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888703) has the molecular formula C29H29F3N6O3S2 and a molecular weight of 630.72 g/mol. Its IUPAC name is 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888703
Molecular FormulaC29H29F3N6O3S2
Molecular Weight630.72 g/mol
Exact Mass630.17
IUPAC Name4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4ccc(N5CC6CC(C5)N6)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1
InChIInChI=1S/C29H29F3N6O3S2/c30-29(31,32)21-12-33-28(35-22-6-5-19(10-20(22)15-1-2-15)37-13-16-9-17(14-37)34-16)36-25(21)23-11-24-26(42-23)27(39)38(18-3-4-18)7-8-43(24,40)41/h5-6,10-12,15-18,34H,1-4,7-9,13-14H2,(H,33,35,36)
InChIKeyJOUPNAIHMMJAOK-UHFFFAOYSA-N
XLogP4.79
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.72
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888703) is 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is O=C1c2sc(-c3nc(Nc4ccc(N5CC6CC(C5)N6)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1.
What is the InChIKey of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is JOUPNAIHMMJAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O3S2/c30-29(31,32)21-12-33-28(35-22-6-5-19(10-20(22)15-1-2-15)37-13-16-9-17(14-37)34-16)36-25(21)23-11-24-26(42-23)27(39)38(18-3-4-18)7-8-43(24,40)41/h5-6,10-12,15-18,34H,1-4,7-9,13-14H2,(H,33,35,36).
What are the key properties of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 630.72 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).