1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea

C37H29F2N15O2 — CID 123340347

IUPAC1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ncc(-c3cc(-c4cc(F)c(NC(=O)Nc5ccc(-c6cccn7nnc(N)c67)nc5)cc4C)cn4nnc(N)c34)cn2)c1
InChIInChI=1S/C37H29F2N15O2/c1-18-5-7-26(38)29(10-18)46-37(56)48-35-43-14-21(15-44-35)25-12-20(17-54-32(25)34(41)50-52-54)24-13-27(39)30(11-19(24)2)47-36(55)45-22-6-8-28(42-16-22)23-4-3-9-53-31(23)33(40)49-51-53/h3-17H,40-41H2,1-2H3,(H2,45,47,55)(H2,43,44,46,48,56)
InChIKeyRIHIVQIPKHLXCW-UHFFFAOYSA-N
MW753.74 g/mol
LogP6.31
Rot. Bonds7

About 1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea

1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 123340347) has the molecular formula C37H29F2N15O2 and a molecular weight of 753.74 g/mol. Its IUPAC name is 1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID123340347
Molecular FormulaC37H29F2N15O2
Molecular Weight753.74 g/mol
Exact Mass753.26
IUPAC Name1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ncc(-c3cc(-c4cc(F)c(NC(=O)Nc5ccc(-c6cccn7nnc(N)c67)nc5)cc4C)cn4nnc(N)c34)cn2)c1
InChIInChI=1S/C37H29F2N15O2/c1-18-5-7-26(38)29(10-18)46-37(56)48-35-43-14-21(15-44-35)25-12-20(17-54-32(25)34(41)50-52-54)24-13-27(39)30(11-19(24)2)47-36(55)45-22-6-8-28(42-16-22)23-4-3-9-53-31(23)33(40)49-51-53/h3-17H,40-41H2,1-2H3,(H2,45,47,55)(H2,43,44,46,48,56)
InChIKeyRIHIVQIPKHLXCW-UHFFFAOYSA-N
XLogP6.31
TPSA233.35 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500753.74
LogP ≤ 56.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea (CID 123340347) is 1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ncc(-c3cc(-c4cc(F)c(NC(=O)Nc5ccc(-c6cccn7nnc(N)c67)nc5)cc4C)cn4nnc(N)c34)cn2)c1.
What is the InChIKey of 1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is RIHIVQIPKHLXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F2N15O2/c1-18-5-7-26(38)29(10-18)46-37(56)48-35-43-14-21(15-44-35)25-12-20(17-54-32(25)34(41)50-52-54)24-13-27(39)30(11-19(24)2)47-36(55)45-22-6-8-28(42-16-22)23-4-3-9-53-31(23)33(40)49-51-53/h3-17H,40-41H2,1-2H3,(H2,45,47,55)(H2,43,44,46,48,56).
What are the key properties of 1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea?
1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 753.74 g/mol, XLogP of 6.31, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-amino-6-[4-[[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 123340347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).