N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide

C27H31N7O4S — CID 66711562

IUPACN-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1ccc(C(=O)N2CCN(C)CC2)cc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIInChI=1S/C27H31N7O4S/c1-31-13-15-33(16-14-31)26(35)19-9-12-25(38-3)22(17-19)29-27-28-18-20-10-11-24(34(20)30-27)21-7-5-6-8-23(21)32(2)39(4,36)37/h5-12,17-18H,13-16H2,1-4H3,(H,29,30)
InChIKeyMTJBVAMOCJAWBJ-UHFFFAOYSA-N
MW549.66 g/mol
LogP2.93
Rot. Bonds7

About N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide

N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 66711562) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID66711562
Molecular FormulaC27H31N7O4S
Molecular Weight549.66 g/mol
Exact Mass549.22
IUPAC NameN-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1ccc(C(=O)N2CCN(C)CC2)cc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIInChI=1S/C27H31N7O4S/c1-31-13-15-33(16-14-31)26(35)19-9-12-25(38-3)22(17-19)29-27-28-18-20-10-11-24(34(20)30-27)21-7-5-6-8-23(21)32(2)39(4,36)37/h5-12,17-18H,13-16H2,1-4H3,(H,29,30)
InChIKeyMTJBVAMOCJAWBJ-UHFFFAOYSA-N
XLogP2.93
TPSA112.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 67434474
N-[2-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711604
N-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 54578550
2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide
CID 86761892
[2-(2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253755
[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253752
2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66712519
N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711893
N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
CID 66712230
N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711420
2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737708
N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid
CID 56945960

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (CID 66711562) is N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is COc1ccc(C(=O)N2CCN(C)CC2)cc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1.
What is the InChIKey of N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is MTJBVAMOCJAWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-31-13-15-33(16-14-31)26(35)19-9-12-25(38-3)22(17-19)29-27-28-18-20-10-11-24(34(20)30-27)21-7-5-6-8-23(21)32(2)39(4,36)37/h5-12,17-18H,13-16H2,1-4H3,(H,29,30).
What are the key properties of N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 549.66 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 66711562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).