N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C28H34N6O2S — CID 66712491

IUPACN-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCCN(CC)C1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(S(C)(=O)=O)c5)n4n3)cc2)CC1
InChIInChI=1S/C28H34N6O2S/c1-4-32(5-2)24-15-17-33(18-16-24)23-11-9-22(10-12-23)30-28-29-20-25-13-14-27(34(25)31-28)21-7-6-8-26(19-21)37(3,35)36/h6-14,19-20,24H,4-5,15-18H2,1-3H3,(H,30,31)
InChIKeyCEVMEAYURCAFMR-UHFFFAOYSA-N
MW518.69 g/mol
LogP4.85
Rot. Bonds8

About N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 66712491) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID66712491
Molecular FormulaC28H34N6O2S
Molecular Weight518.69 g/mol
Exact Mass518.25
IUPAC NameN-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCCN(CC)C1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(S(C)(=O)=O)c5)n4n3)cc2)CC1
InChIInChI=1S/C28H34N6O2S/c1-4-32(5-2)24-15-17-33(18-16-24)23-11-9-22(10-12-23)30-28-29-20-25-13-14-27(34(25)31-28)21-7-6-8-26(19-21)37(3,35)36/h6-14,19-20,24H,4-5,15-18H2,1-3H3,(H,30,31)
InChIKeyCEVMEAYURCAFMR-UHFFFAOYSA-N
XLogP4.85
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711665
[1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol
CID 66711114
7-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710786
4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
CID 66711998
N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711965
N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 91250392
N-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712460
[1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol
CID 66712747
7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712724
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 46220497
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-piperazin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712093
(2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66710933

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 66712491) is N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is CCN(CC)C1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(S(C)(=O)=O)c5)n4n3)cc2)CC1.
What is the InChIKey of N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is CEVMEAYURCAFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-4-32(5-2)24-15-17-33(18-16-24)23-11-9-22(10-12-23)30-28-29-20-25-13-14-27(34(25)31-28)21-7-6-8-26(19-21)37(3,35)36/h6-14,19-20,24H,4-5,15-18H2,1-3H3,(H,30,31).
What are the key properties of N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 518.69 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 66712491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).