6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine

C45H28Cl2F2N12 — CID 139453639

IUPAC6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine
SMILESCn1ccc(Nc2ncnc3c(-c4ccc(Cl)c(-c5ncccc5-c5ccc6ncnc(Nc7cn[nH]c7)c6c5)c4F)cc(-c4cccnc4-c4c(F)cccc4Cl)cc23)n1
InChIInChI=1S/C45H28Cl2F2N12/c1-61-16-13-37(60-61)59-45-32-19-25(28-6-4-14-50-42(28)38-33(46)7-2-8-35(38)48)18-30(41(32)53-23-55-45)29-10-11-34(47)39(40(29)49)43-27(5-3-15-51-43)24-9-12-36-31(17-24)44(54-22-52-36)58-26-20-56-57-21-26/h2-23H,1H3,(H,56,57)(H,52,54,58)(H,53,55,59,60)
InChIKeyOYVZSYWKVXLSSI-UHFFFAOYSA-N
MW845.71 g/mol
LogP11.23
Rot. Bonds9

About 6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine

6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine (PubChem CID 139453639) has the molecular formula C45H28Cl2F2N12 and a molecular weight of 845.71 g/mol. Its IUPAC name is 6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine
PubChem CID139453639
Molecular FormulaC45H28Cl2F2N12
Molecular Weight845.71 g/mol
Exact Mass844.19
IUPAC Name6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine
SMILESCn1ccc(Nc2ncnc3c(-c4ccc(Cl)c(-c5ncccc5-c5ccc6ncnc(Nc7cn[nH]c7)c6c5)c4F)cc(-c4cccnc4-c4c(F)cccc4Cl)cc23)n1
InChIInChI=1S/C45H28Cl2F2N12/c1-61-16-13-37(60-61)59-45-32-19-25(28-6-4-14-50-42(28)38-33(46)7-2-8-35(38)48)18-30(41(32)53-23-55-45)29-10-11-34(47)39(40(29)49)43-27(5-3-15-51-43)24-9-12-36-31(17-24)44(54-22-52-36)58-26-20-56-57-21-26/h2-23H,1H3,(H,56,57)(H,52,54,58)(H,53,55,59,60)
InChIKeyOYVZSYWKVXLSSI-UHFFFAOYSA-N
XLogP11.23
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.71
LogP ≤ 511.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine?
The IUPAC name of 6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine (CID 139453639) is 6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine.
What is the SMILES notation for 6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine?
The canonical SMILES for 6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine is Cn1ccc(Nc2ncnc3c(-c4ccc(Cl)c(-c5ncccc5-c5ccc6ncnc(Nc7cn[nH]c7)c6c5)c4F)cc(-c4cccnc4-c4c(F)cccc4Cl)cc23)n1.
What is the InChIKey of 6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine?
The InChIKey is OYVZSYWKVXLSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28Cl2F2N12/c1-61-16-13-37(60-61)59-45-32-19-25(28-6-4-14-50-42(28)38-33(46)7-2-8-35(38)48)18-30(41(32)53-23-55-45)29-10-11-34(47)39(40(29)49)43-27(5-3-15-51-43)24-9-12-36-31(17-24)44(54-22-52-36)58-26-20-56-57-21-26/h2-23H,1H3,(H,56,57)(H,52,54,58)(H,53,55,59,60).
What are the key properties of 6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine?
6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine has a molecular weight of 845.71 g/mol, XLogP of 11.23, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-chloro-6-fluorophenyl)-3-pyridinyl]-8-[4-chloro-2-fluoro-3-[3-[4-(1H-pyrazol-4-ylamino)quinazolin-6-yl]-2-pyridinyl]phenyl]-N-(1-methylpyrazol-3-yl)quinazolin-4-amine is sourced from PubChem (CID 139453639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).