2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid

C66H40Cl3F3N16O2 — CID 123612632

IUPAC2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid
SMILESCn1ccc(Nc2ncnc3c(-c4ccc(Cl)c(-c5ncccc5-c5ccc6ncnc(Nc7cn[nH]c7)c6c5)c4F)cc(-c4cccnc4-c4cc(Cl)cc(-c5cc(-c6cccnc6-c6cc(Cl)ccc6F)cc6c(NCC(=O)O)ncnc56)c4F)cc23)n1
InChIInChI=1S/C66H40Cl3F3N16O2/c1-88-18-14-54(87-88)86-66-50-23-34(20-44(61(50)79-32-82-66)42-10-11-51(69)56(58(42)72)63-39(5-2-17-75-63)33-8-13-53-47(19-33)65(81-30-77-53)85-38-27-83-84-28-38)41-7-4-16-74-60(41)48-26-37(68)25-43(57(48)71)45-21-35(22-49-62(45)78-31-80-64(49)76-29-55(89)90)40-6-3-15-73-59(40)46-24-36(67)9-12-52(46)70/h2-28,30-32H,29H2,1H3,(H,83,84)(H,89,90)(H,76,78,80)(H,77,81,85)(H,79,82,86,87)
InChIKeyGFGGVAXRHAOHLN-UHFFFAOYSA-N
MW1252.51 g/mol
LogP15.85
Rot. Bonds15

About 2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid

2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid (PubChem CID 123612632) has the molecular formula C66H40Cl3F3N16O2 and a molecular weight of 1252.51 g/mol. Its IUPAC name is 2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid
PubChem CID123612632
Molecular FormulaC66H40Cl3F3N16O2
Molecular Weight1252.51 g/mol
Exact Mass1250.25
IUPAC Name2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid
SMILESCn1ccc(Nc2ncnc3c(-c4ccc(Cl)c(-c5ncccc5-c5ccc6ncnc(Nc7cn[nH]c7)c6c5)c4F)cc(-c4cccnc4-c4cc(Cl)cc(-c5cc(-c6cccnc6-c6cc(Cl)ccc6F)cc6c(NCC(=O)O)ncnc56)c4F)cc23)n1
InChIInChI=1S/C66H40Cl3F3N16O2/c1-88-18-14-54(87-88)86-66-50-23-34(20-44(61(50)79-32-82-66)42-10-11-51(69)56(58(42)72)63-39(5-2-17-75-63)33-8-13-53-47(19-33)65(81-30-77-53)85-38-27-83-84-28-38)41-7-4-16-74-60(41)48-26-37(68)25-43(57(48)71)45-21-35(22-49-62(45)78-31-80-64(49)76-29-55(89)90)40-6-3-15-73-59(40)46-24-36(67)9-12-52(46)70/h2-28,30-32H,29H2,1H3,(H,83,84)(H,89,90)(H,76,78,80)(H,77,81,85)(H,79,82,86,87)
InChIKeyGFGGVAXRHAOHLN-UHFFFAOYSA-N
XLogP15.85
TPSA235.90 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.51
LogP ≤ 515.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid?
The IUPAC name of 2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid (CID 123612632) is 2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid is Cn1ccc(Nc2ncnc3c(-c4ccc(Cl)c(-c5ncccc5-c5ccc6ncnc(Nc7cn[nH]c7)c6c5)c4F)cc(-c4cccnc4-c4cc(Cl)cc(-c5cc(-c6cccnc6-c6cc(Cl)ccc6F)cc6c(NCC(=O)O)ncnc56)c4F)cc23)n1.
What is the InChIKey of 2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid?
The InChIKey is GFGGVAXRHAOHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40Cl3F3N16O2/c1-88-18-14-54(87-88)86-66-50-23-34(20-44(61(50)79-32-82-66)42-10-11-51(69)56(58(42)72)63-39(5-2-17-75-63)33-8-13-53-47(19-33)65(81-30-77-53)85-38-27-83-84-28-38)41-7-4-16-74-60(41)48-26-37(68)25-43(57(48)71)45-21-35(22-49-62(45)78-31-80-64(49)76-29-55(89)90)40-6-3-15-73-59(40)46-24-36(67)9-12-52(46)70/h2-28,30-32H,29H2,1H3,(H,83,84)(H,89,90)(H,76,78,80)(H,77,81,85)(H,79,82,86,87).
What are the key properties of 2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid?
2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid has a molecular weight of 1252.51 g/mol, XLogP of 15.85, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[5-chloro-3-[3-[8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-4-[(1-methylpyrazol-3-yl)amino]quinazolin-6-yl]-2-pyridinyl]-2-fluorophenyl]-6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]amino]acetic acid is sourced from PubChem (CID 123612632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).