3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine

C30H35ClFN5O — CID 145378381

IUPAC3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1nc(N2CCNC(C)C2)c2cc(Cl)c(-c3cccc4ccccc34)c(F)c2n1
InChIInChI=1S/C30H35ClFN5O/c1-4-36(5-2)15-9-17-38-30-34-28-24(29(35-30)37-16-14-33-20(3)19-37)18-25(31)26(27(28)32)23-13-8-11-21-10-6-7-12-22(21)23/h6-8,10-13,18,20,33H,4-5,9,14-17,19H2,1-3H3
InChIKeyRCJJWHILYWXYSC-UHFFFAOYSA-N
MW536.10 g/mol
LogP6.15
Rot. Bonds9

About 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine

3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine (PubChem CID 145378381) has the molecular formula C30H35ClFN5O and a molecular weight of 536.10 g/mol. Its IUPAC name is 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine
PubChem CID145378381
Molecular FormulaC30H35ClFN5O
Molecular Weight536.10 g/mol
Exact Mass535.25
IUPAC Name3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1nc(N2CCNC(C)C2)c2cc(Cl)c(-c3cccc4ccccc34)c(F)c2n1
InChIInChI=1S/C30H35ClFN5O/c1-4-36(5-2)15-9-17-38-30-34-28-24(29(35-30)37-16-14-33-20(3)19-37)18-25(31)26(27(28)32)23-13-8-11-21-10-6-7-12-22(21)23/h6-8,10-13,18,20,33H,4-5,9,14-17,19H2,1-3H3
InChIKeyRCJJWHILYWXYSC-UHFFFAOYSA-N
XLogP6.15
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.10
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US11453683, Example 177
CID 156124701
US11453683, Example 374
CID 156125112
US11453683, Example 387
CID 156125242
US20230279025, Example 135
CID 164925050
6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 155548665
Gdc-6036-NH
CID 146624902
US11453683, Example 363
CID 156124911
US11453683, Example 261
CID 156124953
US11453683, Example 107
CID 156125108
3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
CID 137348777
6-N-[(1-chloronaphthalen-2-yl)methyl]quinazoline-2,4,6-triamine
CID 85871294
2-[(E)-2-(4-chlorophenyl)ethenyl]-N-(3-methoxypropyl)benzo[g]quinazolin-4-amine
CID 118736572

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine (CID 145378381) is 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1nc(N2CCNC(C)C2)c2cc(Cl)c(-c3cccc4ccccc34)c(F)c2n1.
What is the InChIKey of 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine?
The InChIKey is RCJJWHILYWXYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN5O/c1-4-36(5-2)15-9-17-38-30-34-28-24(29(35-30)37-16-14-33-20(3)19-37)18-25(31)26(27(28)32)23-13-8-11-21-10-6-7-12-22(21)23/h6-8,10-13,18,20,33H,4-5,9,14-17,19H2,1-3H3.
What are the key properties of 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine?
3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine has a molecular weight of 536.10 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine is sourced from PubChem (CID 145378381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).