2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide

C50H51ClFN9O6S — CID 163812010

About 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide

2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide (PubChem CID 163812010) has the molecular formula C50H51ClFN9O6S and a molecular weight of 960.53 g/mol. Its IUPAC name is 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide
• PubChem CID: 163812010
• Molecular Formula: C50H51ClFN9O6S
• Molecular Weight: 960.53 g/mol
• Exact Mass: 959.34
• IUPAC Name: 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide
• SMILES: COc1ccccc1-c1nccc(COc2ccccc2CC(Nc2ncnn3cc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)NS(=O)(=O)C2CC2)n1
• InChI: InChI=1S/C50H51ClFN9O6S/c1-32-38(18-19-44(46(32)51)66-27-26-60-24-22-59(2)23-25-60)45-40(33-12-14-35(52)15-13-33)29-61-47(45)49(54-31-55-61)57-41(50(62)58-68(63,64)37-16-17-37)28-34-8-4-6-10-42(34)67-30-36-20-21-53-48(56-36)39-9-5-7-11-43(39)65-3/h4-15,18-21,29,31,37,41H,16-17,22-28,30H2,1-3H3,(H,58,62)(H,54,55,57)
• InChIKey: NOCAFTJYHDERBY-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 165.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.53
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide?

The IUPAC name of 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide (CID 163812010) is 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide.

What is the SMILES notation for 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide?

The canonical SMILES for 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide is COc1ccccc1-c1nccc(COc2ccccc2CC(Nc2ncnn3cc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)NS(=O)(=O)C2CC2)n1.

What is the InChIKey of 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide?

The InChIKey is NOCAFTJYHDERBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51ClFN9O6S/c1-32-38(18-19-44(46(32)51)66-27-26-60-24-22-59(2)23-25-60)45-40(33-12-14-35(52)15-13-33)29-61-47(45)49(54-31-55-61)57-41(50(62)58-68(63,64)37-16-17-37)28-34-8-4-6-10-42(34)67-30-36-20-21-53-48(56-36)39-9-5-7-11-43(39)65-3/h4-15,18-21,29,31,37,41H,16-17,22-28,30H2,1-3H3,(H,58,62)(H,54,55,57).

What are the key properties of 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide?

2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide has a molecular weight of 960.53 g/mol, XLogP of 7.47, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropylsulfonyl-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanamide is sourced from PubChem (CID 163812010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).