1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol

C28H34N6O4 — CID 77175071

IUPAC1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
SMILESCOc1cc(N2CCN(CC(C)O)CC2)ccc1Nc1ncc2ccc(-c3c(OC)cccc3OC)n2n1
InChIInChI=1S/C28H34N6O4/c1-19(35)18-32-12-14-33(15-13-32)20-8-10-22(26(16-20)38-4)30-28-29-17-21-9-11-23(34(21)31-28)27-24(36-2)6-5-7-25(27)37-3/h5-11,16-17,19,35H,12-15,18H2,1-4H3,(H,30,31)
InChIKeyLCMPDXCVCJITLS-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.67
Rot. Bonds9

About 1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol

1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol (PubChem CID 77175071) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
PubChem CID77175071
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Name1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
SMILESCOc1cc(N2CCN(CC(C)O)CC2)ccc1Nc1ncc2ccc(-c3c(OC)cccc3OC)n2n1
InChIInChI=1S/C28H34N6O4/c1-19(35)18-32-12-14-33(15-13-32)20-8-10-22(26(16-20)38-4)30-28-29-17-21-9-11-23(34(21)31-28)27-24(36-2)6-5-7-25(27)37-3/h5-11,16-17,19,35H,12-15,18H2,1-4H3,(H,30,31)
InChIKeyLCMPDXCVCJITLS-UHFFFAOYSA-N
XLogP3.67
TPSA96.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66711408
(2S)-1-[4-[3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66711177
(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
1-[4-[4-[(4-imidazo[1,2-a]pyridin-3-yl-5-methylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
CID 68606042
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
7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712191
1-[2-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanone
CID 66711941
N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 87120017
1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol
CID 87394487
N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid
CID 66711797
4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide
CID 66711516
N-[3-[2-[4-[4-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
CID 168911872

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol (CID 77175071) is 1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol is COc1cc(N2CCN(CC(C)O)CC2)ccc1Nc1ncc2ccc(-c3c(OC)cccc3OC)n2n1.
What is the InChIKey of 1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is LCMPDXCVCJITLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-19(35)18-32-12-14-33(15-13-32)20-8-10-22(26(16-20)38-4)30-28-29-17-21-9-11-23(34(21)31-28)27-24(36-2)6-5-7-25(27)37-3/h5-11,16-17,19,35H,12-15,18H2,1-4H3,(H,30,31).
What are the key properties of 1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol?
1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 518.62 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 77175071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).