2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

C27H31N7O3S — CID 57399606

IUPAC2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCN(c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1)S(C)(=O)=O
InChIInChI=1S/C27H31N7O3S/c1-32(38(2,36)37)23-5-3-4-21(16-23)25-11-10-24-17-29-27(31-34(24)25)30-22-8-6-19(7-9-22)20-12-14-33(15-13-20)18-26(28)35/h3-11,16-17,20H,12-15,18H2,1-2H3,(H2,28,35)(H,30,31)
InChIKeyPQISYCKBAAVHIB-UHFFFAOYSA-N
MW533.66 g/mol
LogP3.20
Rot. Bonds8

About 2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 57399606) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is 2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
PubChem CID57399606
Molecular FormulaC27H31N7O3S
Molecular Weight533.66 g/mol
Exact Mass533.22
IUPAC Name2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCN(c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1)S(C)(=O)=O
InChIInChI=1S/C27H31N7O3S/c1-32(38(2,36)37)23-5-3-4-21(16-23)25-11-10-24-17-29-27(31-34(24)25)30-22-8-6-19(7-9-22)20-12-14-33(15-13-20)18-26(28)35/h3-11,16-17,20H,12-15,18H2,1-2H3,(H2,28,35)(H,30,31)
InChIKeyPQISYCKBAAVHIB-UHFFFAOYSA-N
XLogP3.20
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (CID 57399606) is 2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is CN(c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1)S(C)(=O)=O.
What is the InChIKey of 2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is PQISYCKBAAVHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-32(38(2,36)37)23-5-3-4-21(16-23)25-11-10-24-17-29-27(31-34(24)25)30-22-8-6-19(7-9-22)20-12-14-33(15-13-20)18-26(28)35/h3-11,16-17,20H,12-15,18H2,1-2H3,(H2,28,35)(H,30,31).
What are the key properties of 2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 533.66 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[7-[3-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 57399606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).