N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C45H41ClN16O2 — CID 162365747

About N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 162365747) has the molecular formula C45H41ClN16O2 and a molecular weight of 873.39 g/mol. Its IUPAC name is N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• PubChem CID: 162365747
• Molecular Formula: C45H41ClN16O2
• Molecular Weight: 873.39 g/mol
• Exact Mass: 872.33
• IUPAC Name: N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• SMILES: Cn1c(CNc2cccc(C(=O)NCc3cc4c(c(-c5cncc(CNC(=O)c6cccc(NCc7nnc(-c8ccncn8)n7C)c6)c5Cl)c3)NCC4)c2)nnc1-c1ccncn1
• InChI: InChI=1S/C45H41ClN16O2/c1-61-38(57-59-42(61)36-10-12-47-25-55-36)23-51-32-7-3-5-29(17-32)44(63)53-19-27-15-28-9-14-50-41(28)34(16-27)35-22-49-20-31(40(35)46)21-54-45(64)30-6-4-8-33(18-30)52-24-39-58-60-43(62(39)2)37-11-13-48-26-56-37/h3-8,10-13,15-18,20,22,25-26,50-52H,9,14,19,21,23-24H2,1-2H3,(H,53,63)(H,54,64)
• InChIKey: VXOUVXIESGGLPY-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 220.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.39
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The IUPAC name of N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 162365747) is N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

What is the SMILES notation for N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The canonical SMILES for N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is Cn1c(CNc2cccc(C(=O)NCc3cc4c(c(-c5cncc(CNC(=O)c6cccc(NCc7nnc(-c8ccncn8)n7C)c6)c5Cl)c3)NCC4)c2)nnc1-c1ccncn1.

What is the InChIKey of N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The InChIKey is VXOUVXIESGGLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41ClN16O2/c1-61-38(57-59-42(61)36-10-12-47-25-55-36)23-51-32-7-3-5-29(17-32)44(63)53-19-27-15-28-9-14-50-41(28)34(16-27)35-22-49-20-31(40(35)46)21-54-45(64)30-6-4-8-33(18-30)52-24-39-58-60-43(62(39)2)37-11-13-48-26-56-37/h3-8,10-13,15-18,20,22,25-26,50-52H,9,14,19,21,23-24H2,1-2H3,(H,53,63)(H,54,64).

What are the key properties of N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 873.39 g/mol, XLogP of 5.63, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-[4-chloro-5-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1H-indol-5-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 162365747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).