1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea

C35H44N10O5S — CID 72549327

IUPAC1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(CN6CCN(S(C)(=O)=O)CC6)cn5n4)cc3)cc2)CC1
InChIInChI=1S/C35H44N10O5S/c1-40-11-15-43(16-12-40)34(46)28-5-9-30(10-6-28)37-35(47)36-29-7-3-27(4-8-29)32-38-33(42-19-21-50-22-20-42)31-23-26(25-45(31)39-32)24-41-13-17-44(18-14-41)51(2,48)49/h3-10,23,25H,11-22,24H2,1-2H3,(H2,36,37,47)
InChIKeyJEOYRMKVSITIGT-UHFFFAOYSA-N
MW716.87 g/mol
LogP2.34
Rot. Bonds8

About 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea

1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea (PubChem CID 72549327) has the molecular formula C35H44N10O5S and a molecular weight of 716.87 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
PubChem CID72549327
Molecular FormulaC35H44N10O5S
Molecular Weight716.87 g/mol
Exact Mass716.32
IUPAC Name1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(CN6CCN(S(C)(=O)=O)CC6)cn5n4)cc3)cc2)CC1
InChIInChI=1S/C35H44N10O5S/c1-40-11-15-43(16-12-40)34(46)28-5-9-30(10-6-28)37-35(47)36-29-7-3-27(4-8-29)32-38-33(42-19-21-50-22-20-42)31-23-26(25-45(31)39-32)24-41-13-17-44(18-14-41)51(2,48)49/h3-10,23,25H,11-22,24H2,1-2H3,(H2,36,37,47)
InChIKeyJEOYRMKVSITIGT-UHFFFAOYSA-N
XLogP2.34
TPSA147.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?
The IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea (CID 72549327) is 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea is CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(CN6CCN(S(C)(=O)=O)CC6)cn5n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?
The InChIKey is JEOYRMKVSITIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N10O5S/c1-40-11-15-43(16-12-40)34(46)28-5-9-30(10-6-28)37-35(47)36-29-7-3-27(4-8-29)32-38-33(42-19-21-50-22-20-42)31-23-26(25-45(31)39-32)24-41-13-17-44(18-14-41)51(2,48)49/h3-10,23,25H,11-22,24H2,1-2H3,(H2,36,37,47).
What are the key properties of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea has a molecular weight of 716.87 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea is sourced from PubChem (CID 72549327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).