N-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C25H26ClN5O3S — CID 66712460

IUPACN-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCN1CCCC1COc1cc(Nc2ncc3ccc(-c4cccc(S(C)(=O)=O)c4)n3n2)ccc1Cl
InChIInChI=1S/C25H26ClN5O3S/c1-30-12-4-6-20(30)16-34-24-14-18(8-10-22(24)26)28-25-27-15-19-9-11-23(31(19)29-25)17-5-3-7-21(13-17)35(2,32)33/h3,5,7-11,13-15,20H,4,6,12,16H2,1-2H3,(H,28,29)
InChIKeyDRMDIVDSQMNGAS-UHFFFAOYSA-N
MW512.04 g/mol
LogP4.67
Rot. Bonds7

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

N-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 66712460) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is N-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID66712460
Molecular FormulaC25H26ClN5O3S
Molecular Weight512.04 g/mol
Exact Mass511.14
IUPAC NameN-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCN1CCCC1COc1cc(Nc2ncc3ccc(-c4cccc(S(C)(=O)=O)c4)n3n2)ccc1Cl
InChIInChI=1S/C25H26ClN5O3S/c1-30-12-4-6-20(30)16-34-24-14-18(8-10-22(24)26)28-25-27-15-19-9-11-23(31(19)29-25)17-5-3-7-21(13-17)35(2,32)33/h3,5,7-11,13-15,20H,4,6,12,16H2,1-2H3,(H,28,29)
InChIKeyDRMDIVDSQMNGAS-UHFFFAOYSA-N
XLogP4.67
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.04
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 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) is N-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is CN1CCCC1COc1cc(Nc2ncc3ccc(-c4cccc(S(C)(=O)=O)c4)n3n2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is DRMDIVDSQMNGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-30-12-4-6-20(30)16-34-24-14-18(8-10-22(24)26)28-25-27-15-19-9-11-23(31(19)29-25)17-5-3-7-21(13-17)35(2,32)33/h3,5,7-11,13-15,20H,4,6,12,16H2,1-2H3,(H,28,29).
What are the key properties of N-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 512.04 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 66712460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).