[3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate

C26H36ClN7O4 — CID 118273011

About [3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate

[3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate (PubChem CID 118273011) has the molecular formula C26H36ClN7O4 and a molecular weight of 546.07 g/mol. Its IUPAC name is [3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate.

Molecular Properties

• Compound Name: [3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate
• PubChem CID: 118273011
• Molecular Formula: C26H36ClN7O4
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.25
• IUPAC Name: [3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate
• SMILES: COCCN1CCN(C)c2cc(Nc3ncc(Cl)c(NC4C5CCC(C5)C4OC(N)=O)n3)c(OC)cc2C1
• InChI: InChI=1S/C26H36ClN7O4/c1-33-6-7-34(8-9-36-2)14-17-11-21(37-3)19(12-20(17)33)30-26-29-13-18(27)24(32-26)31-22-15-4-5-16(10-15)23(22)38-25(28)35/h11-13,15-16,22-23H,4-10,14H2,1-3H3,(H2,28,35)(H2,29,30,31,32)
• InChIKey: MYOSEFMBDGMERK-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 127.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate?

The IUPAC name of [3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate (CID 118273011) is [3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate.

What is the SMILES notation for [3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate?

The canonical SMILES for [3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate is COCCN1CCN(C)c2cc(Nc3ncc(Cl)c(NC4C5CCC(C5)C4OC(N)=O)n3)c(OC)cc2C1.

What is the InChIKey of [3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate?

The InChIKey is MYOSEFMBDGMERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN7O4/c1-33-6-7-34(8-9-36-2)14-17-11-21(37-3)19(12-20(17)33)30-26-29-13-18(27)24(32-26)31-22-15-4-5-16(10-15)23(22)38-25(28)35/h11-13,15-16,22-23H,4-10,14H2,1-3H3,(H2,28,35)(H2,29,30,31,32).

What are the key properties of [3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate?

[3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate has a molecular weight of 546.07 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-chloro-2-[[7-methoxy-4-(2-methoxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]heptanyl] carbamate is sourced from PubChem (CID 118273011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).