2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol

C24H23N7O — CID 118711894

IUPAC2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol
SMILESCC(C)(O)Cn1cc(-c2ccc(-c3cc4c(Nc5ccncc5)ncnn4c3)cc2)cn1
InChIInChI=1S/C24H23N7O/c1-24(2,32)15-30-13-20(12-27-30)18-5-3-17(4-6-18)19-11-22-23(26-16-28-31(22)14-19)29-21-7-9-25-10-8-21/h3-14,16,32H,15H2,1-2H3,(H,25,26,28,29)
InChIKeyYPMSVELAVIFOGK-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.17
Rot. Bonds6

About 2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol

2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol (PubChem CID 118711894) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol
PubChem CID118711894
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol
SMILESCC(C)(O)Cn1cc(-c2ccc(-c3cc4c(Nc5ccncc5)ncnn4c3)cc2)cn1
InChIInChI=1S/C24H23N7O/c1-24(2,32)15-30-13-20(12-27-30)18-5-3-17(4-6-18)19-11-22-23(26-16-28-31(22)14-19)29-21-7-9-25-10-8-21/h3-14,16,32H,15H2,1-2H3,(H,25,26,28,29)
InChIKeyYPMSVELAVIFOGK-UHFFFAOYSA-N
XLogP4.17
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol (CID 118711894) is 2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol is CC(C)(O)Cn1cc(-c2ccc(-c3cc4c(Nc5ccncc5)ncnn4c3)cc2)cn1.
What is the InChIKey of 2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol?
The InChIKey is YPMSVELAVIFOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-24(2,32)15-30-13-20(12-27-30)18-5-3-17(4-6-18)19-11-22-23(26-16-28-31(22)14-19)29-21-7-9-25-10-8-21/h3-14,16,32H,15H2,1-2H3,(H,25,26,28,29).
What are the key properties of 2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol?
2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol has a molecular weight of 425.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 118711894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).