4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide

C24H25FN6O2 — CID 134448420

IUPAC4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide
SMILESCC(C)c1cc(-c2cccc(O)c2)c2c(N)nc(Nc3ccc(C(=O)N(C)C)cc3F)nn12
InChIInChI=1S/C24H25FN6O2/c1-13(2)20-12-17(14-6-5-7-16(32)10-14)21-22(26)28-24(29-31(20)21)27-19-9-8-15(11-18(19)25)23(33)30(3)4/h5-13,32H,1-4H3,(H3,26,27,28,29)
InChIKeyQTUYQHDTXZXWJK-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.39
Rot. Bonds5

About 4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide

4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide (PubChem CID 134448420) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide
PubChem CID134448420
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide
SMILESCC(C)c1cc(-c2cccc(O)c2)c2c(N)nc(Nc3ccc(C(=O)N(C)C)cc3F)nn12
InChIInChI=1S/C24H25FN6O2/c1-13(2)20-12-17(14-6-5-7-16(32)10-14)21-22(26)28-24(29-31(20)21)27-19-9-8-15(11-18(19)25)23(33)30(3)4/h5-13,32H,1-4H3,(H3,26,27,28,29)
InChIKeyQTUYQHDTXZXWJK-UHFFFAOYSA-N
XLogP4.39
TPSA108.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide (CID 134448420) is 4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide is CC(C)c1cc(-c2cccc(O)c2)c2c(N)nc(Nc3ccc(C(=O)N(C)C)cc3F)nn12.
What is the InChIKey of 4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide?
The InChIKey is QTUYQHDTXZXWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-13(2)20-12-17(14-6-5-7-16(32)10-14)21-22(26)28-24(29-31(20)21)27-19-9-8-15(11-18(19)25)23(33)30(3)4/h5-13,32H,1-4H3,(H3,26,27,28,29).
What are the key properties of 4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide?
4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide has a molecular weight of 448.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(3-hydroxyphenyl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 134448420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).