N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C29H31F3N6O3S2 — CID 170317682

About N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170317682) has the molecular formula C29H31F3N6O3S2 and a molecular weight of 632.73 g/mol. Its IUPAC name is N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 170317682
• Molecular Formula: C29H31F3N6O3S2
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.19
• IUPAC Name: N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: O=S1(=O)CCN(C2COC2)Cc2sc(-c3nc(Nc4ccc(N5CC6CC(C5)N6)cc4C4CC4)ncc3C(F)(F)F)cc21
• InChI: InChI=1S/C29H31F3N6O3S2/c30-29(31,32)22-10-33-28(35-23-4-3-19(8-21(23)16-1-2-16)38-11-17-7-18(12-38)34-17)36-27(22)24-9-26-25(42-24)13-37(20-14-41-15-20)5-6-43(26,39)40/h3-4,8-10,16-18,20,34H,1-2,5-7,11-15H2,(H,33,35,36)
• InChIKey: NFMPSYNROYSDAC-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 170317682) is N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine is O=S1(=O)CCN(C2COC2)Cc2sc(-c3nc(Nc4ccc(N5CC6CC(C5)N6)cc4C4CC4)ncc3C(F)(F)F)cc21.

What is the InChIKey of N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is NFMPSYNROYSDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3S2/c30-29(31,32)22-10-33-28(35-23-4-3-19(8-21(23)16-1-2-16)38-11-17-7-18(12-38)34-17)36-27(22)24-9-26-25(42-24)13-37(20-14-41-15-20)5-6-43(26,39)40/h3-4,8-10,16-18,20,34H,1-2,5-7,11-15H2,(H,33,35,36).

What are the key properties of N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 632.73 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170317682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).