2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine

C25H25Cl2FN6O — CID 53317003

IUPAC2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
SMILESFc1ccc2nc(NCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc(NCc3ccco3)c2c1
InChIInChI=1S/C25H25Cl2FN6O/c26-20-4-1-5-22(23(20)27)34-12-10-33(11-13-34)9-8-29-25-31-21-7-6-17(28)15-19(21)24(32-25)30-16-18-3-2-14-35-18/h1-7,14-15H,8-13,16H2,(H2,29,30,31,32)
InChIKeyOBUOFLYFXMPDJI-UHFFFAOYSA-N
MW515.42 g/mol
LogP5.51
Rot. Bonds8

About 2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine

2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine (PubChem CID 53317003) has the molecular formula C25H25Cl2FN6O and a molecular weight of 515.42 g/mol. Its IUPAC name is 2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
PubChem CID53317003
Molecular FormulaC25H25Cl2FN6O
Molecular Weight515.42 g/mol
Exact Mass514.15
IUPAC Name2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
SMILESFc1ccc2nc(NCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc(NCc3ccco3)c2c1
InChIInChI=1S/C25H25Cl2FN6O/c26-20-4-1-5-22(23(20)27)34-12-10-33(11-13-34)9-8-29-25-31-21-7-6-17(28)15-19(21)24(32-25)30-16-18-3-2-14-35-18/h1-7,14-15H,8-13,16H2,(H2,29,30,31,32)
InChIKeyOBUOFLYFXMPDJI-UHFFFAOYSA-N
XLogP5.51
TPSA69.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.42
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine (CID 53317003) is 2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine is Fc1ccc2nc(NCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc(NCc3ccco3)c2c1.
What is the InChIKey of 2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
The InChIKey is OBUOFLYFXMPDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN6O/c26-20-4-1-5-22(23(20)27)34-12-10-33(11-13-34)9-8-29-25-31-21-7-6-17(28)15-19(21)24(32-25)30-16-18-3-2-14-35-18/h1-7,14-15H,8-13,16H2,(H2,29,30,31,32).
What are the key properties of 2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine has a molecular weight of 515.42 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 53317003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).