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

C55H42F3N23O3 — CID 123675927

IUPAC1-[6-[3-amino-6-[4-[[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]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(-c4cc(F)c(NC(=O)Nc5ncc(-c6cc(-c7cc(F)c(NC(=O)Nc8ccc(-c9cccn%10nnc(N)c9%10)nc8)cc7C)cn7nnc(N)c67)cn5)cc4C)cn4nnc(N)c34)nn2)c1
InChIInChI=1S/C55H42F3N23O3/c1-25-6-8-37(56)42(13-25)66-54(83)69-45-11-10-41(71-72-45)36-17-29(24-81-48(36)51(61)75-78-81)34-19-39(58)44(15-27(34)3)68-55(84)70-52-63-20-30(21-64-52)35-16-28(23-80-47(35)50(60)74-77-80)33-18-38(57)43(14-26(33)2)67-53(82)65-31-7-9-40(62-22-31)32-5-4-12-79-46(32)49(59)73-76-79/h4-24H,59-61H2,1-3H3,(H2,65,67,82)(H2,66,69,72,83)(H2,63,64,68,70,84)
InChIKeyBCUZRBVXKKMQNN-UHFFFAOYSA-N
MW1130.09 g/mol
LogP9.15
Rot. Bonds11

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

1-[6-[3-amino-6-[4-[[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]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 123675927) has the molecular formula C55H42F3N23O3 and a molecular weight of 1130.09 g/mol. Its IUPAC name is 1-[6-[3-amino-6-[4-[[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]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[6-[3-amino-6-[4-[[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]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID123675927
Molecular FormulaC55H42F3N23O3
Molecular Weight1130.09 g/mol
Exact Mass1129.38
IUPAC Name1-[6-[3-amino-6-[4-[[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]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(-c4cc(F)c(NC(=O)Nc5ncc(-c6cc(-c7cc(F)c(NC(=O)Nc8ccc(-c9cccn%10nnc(N)c9%10)nc8)cc7C)cn7nnc(N)c67)cn5)cc4C)cn4nnc(N)c34)nn2)c1
InChIInChI=1S/C55H42F3N23O3/c1-25-6-8-37(56)42(13-25)66-54(83)69-45-11-10-41(71-72-45)36-17-29(24-81-48(36)51(61)75-78-81)34-19-39(58)44(15-27(34)3)68-55(84)70-52-63-20-30(21-64-52)35-16-28(23-80-47(35)50(60)74-77-80)33-18-38(57)43(14-26(33)2)67-53(82)65-31-7-9-40(62-22-31)32-5-4-12-79-46(32)49(59)73-76-79/h4-24H,59-61H2,1-3H3,(H2,65,67,82)(H2,66,69,72,83)(H2,63,64,68,70,84)
InChIKeyBCUZRBVXKKMQNN-UHFFFAOYSA-N
XLogP9.15
TPSA356.47 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001130.09
LogP ≤ 59.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-amino-6-[4-[[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]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[6-[3-amino-6-[4-[[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]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea (CID 123675927) is 1-[6-[3-amino-6-[4-[[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]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[6-[3-amino-6-[4-[[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]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[6-[3-amino-6-[4-[[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]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(-c4cc(F)c(NC(=O)Nc5ncc(-c6cc(-c7cc(F)c(NC(=O)Nc8ccc(-c9cccn%10nnc(N)c9%10)nc8)cc7C)cn7nnc(N)c67)cn5)cc4C)cn4nnc(N)c34)nn2)c1.
What is the InChIKey of 1-[6-[3-amino-6-[4-[[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]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is BCUZRBVXKKMQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42F3N23O3/c1-25-6-8-37(56)42(13-25)66-54(83)69-45-11-10-41(71-72-45)36-17-29(24-81-48(36)51(61)75-78-81)34-19-39(58)44(15-27(34)3)68-55(84)70-52-63-20-30(21-64-52)35-16-28(23-80-47(35)50(60)74-77-80)33-18-38(57)43(14-26(33)2)67-53(82)65-31-7-9-40(62-22-31)32-5-4-12-79-46(32)49(59)73-76-79/h4-24H,59-61H2,1-3H3,(H2,65,67,82)(H2,66,69,72,83)(H2,63,64,68,70,84).
What are the key properties of 1-[6-[3-amino-6-[4-[[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]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea?
1-[6-[3-amino-6-[4-[[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]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 1130.09 g/mol, XLogP of 9.15, 11 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-amino-6-[4-[[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]carbamoylamino]-5-fluoro-2-methylphenyl]triazolo[1,5-a]pyridin-4-yl]pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 123675927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).