[(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate

C26H31ClF2N6O3 — CID 118272705

About [(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate

[(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (PubChem CID 118272705) has the molecular formula C26H31ClF2N6O3 and a molecular weight of 549.02 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• PubChem CID: 118272705
• Molecular Formula: C26H31ClF2N6O3
• Molecular Weight: 549.02 g/mol
• Exact Mass: 548.21
• IUPAC Name: [(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](OC(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCC(NCC(F)F)CC2
• InChI: InChI=1S/C26H31ClF2N6O3/c1-37-20-10-14-5-7-17(31-12-21(28)29)6-4-13(14)9-19(20)33-26-32-11-18(27)24(35-26)34-22-15-2-3-16(8-15)23(22)38-25(30)36/h2-3,9-11,15-17,21-23,31H,4-8,12H2,1H3,(H2,30,36)(H2,32,33,34,35)/t15-,16+,17?,22+,23-/m0/s1
• InChIKey: DNTLQUMOAXYDMK-ZJIVCAIISA-N
• XLogP: 4.43
• TPSA: 123.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.02
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

The IUPAC name of [(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (CID 118272705) is [(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.

What is the SMILES notation for [(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

The canonical SMILES for [(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](OC(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCC(NCC(F)F)CC2.

What is the InChIKey of [(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

The InChIKey is DNTLQUMOAXYDMK-ZJIVCAIISA-N. The full InChI is InChI=1S/C26H31ClF2N6O3/c1-37-20-10-14-5-7-17(31-12-21(28)29)6-4-13(14)9-19(20)33-26-32-11-18(27)24(35-26)34-22-15-2-3-16(8-15)23(22)38-25(30)36/h2-3,9-11,15-17,21-23,31H,4-8,12H2,1H3,(H2,30,36)(H2,32,33,34,35)/t15-,16+,17?,22+,23-/m0/s1.

What are the key properties of [(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

[(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate has a molecular weight of 549.02 g/mol, XLogP of 4.43, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is sourced from PubChem (CID 118272705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).