N-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C47H42Cl2F2N10 — CID 123623574

IUPACN-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ncnc2ccc(-c3cc(-c4cc(F)c(-c5ncccc5-c5ccc6ncnc(NCCN(C)C)c6c5)cc4Cl)cnc3-c3cc(Cl)ccc3F)cc12
InChIInChI=1S/C47H42Cl2F2N10/c1-60(2)17-6-15-53-46-38-20-29(9-13-43(38)56-26-58-46)34-21-30(25-55-45(34)35-22-31(48)10-11-40(35)50)33-24-41(51)36(23-39(33)49)44-32(7-5-14-52-44)28-8-12-42-37(19-28)47(59-27-57-42)54-16-18-61(3)4/h5,7-14,19-27H,6,15-18H2,1-4H3,(H,53,56,58)(H,54,57,59)
InChIKeyFSEXKAHPISECHV-UHFFFAOYSA-N
MW855.83 g/mol
LogP10.62
Rot. Bonds14

About N-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 123623574) has the molecular formula C47H42Cl2F2N10 and a molecular weight of 855.83 g/mol. Its IUPAC name is N-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID123623574
Molecular FormulaC47H42Cl2F2N10
Molecular Weight855.83 g/mol
Exact Mass854.29
IUPAC NameN-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ncnc2ccc(-c3cc(-c4cc(F)c(-c5ncccc5-c5ccc6ncnc(NCCN(C)C)c6c5)cc4Cl)cnc3-c3cc(Cl)ccc3F)cc12
InChIInChI=1S/C47H42Cl2F2N10/c1-60(2)17-6-15-53-46-38-20-29(9-13-43(38)56-26-58-46)34-21-30(25-55-45(34)35-22-31(48)10-11-40(35)50)33-24-41(51)36(23-39(33)49)44-32(7-5-14-52-44)28-8-12-42-37(19-28)47(59-27-57-42)54-16-18-61(3)4/h5,7-14,19-27H,6,15-18H2,1-4H3,(H,53,56,58)(H,54,57,59)
InChIKeyFSEXKAHPISECHV-UHFFFAOYSA-N
XLogP10.62
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.83
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 123623574) is N-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1ncnc2ccc(-c3cc(-c4cc(F)c(-c5ncccc5-c5ccc6ncnc(NCCN(C)C)c6c5)cc4Cl)cnc3-c3cc(Cl)ccc3F)cc12.
What is the InChIKey of N-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is FSEXKAHPISECHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42Cl2F2N10/c1-60(2)17-6-15-53-46-38-20-29(9-13-43(38)56-26-58-46)34-21-30(25-55-45(34)35-22-31(48)10-11-40(35)50)33-24-41(51)36(23-39(33)49)44-32(7-5-14-52-44)28-8-12-42-37(19-28)47(59-27-57-42)54-16-18-61(3)4/h5,7-14,19-27H,6,15-18H2,1-4H3,(H,53,56,58)(H,54,57,59).
What are the key properties of N-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 855.83 g/mol, XLogP of 10.62, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-[2-chloro-4-[3-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-pyridinyl]-5-fluorophenyl]-2-(5-chloro-2-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 123623574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).