3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine

C29H33ClFN5O — CID 145378230

IUPAC3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCc1ccc2ccccc2c1-c1c(Cl)cc2c(N3CCNC(C)C3)nc(OCCCN(C)C)nc2c1F
InChIInChI=1S/C29H33ClFN5O/c1-18-10-11-20-8-5-6-9-21(20)24(18)25-23(30)16-22-27(26(25)31)33-29(37-15-7-13-35(3)4)34-28(22)36-14-12-32-19(2)17-36/h5-6,8-11,16,19,32H,7,12-15,17H2,1-4H3
InChIKeyJLTFOEXKMINVEJ-UHFFFAOYSA-N
MW522.07 g/mol
LogP5.68
Rot. Bonds7

About 3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine

3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine (PubChem CID 145378230) has the molecular formula C29H33ClFN5O and a molecular weight of 522.07 g/mol. Its IUPAC name is 3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine
PubChem CID145378230
Molecular FormulaC29H33ClFN5O
Molecular Weight522.07 g/mol
Exact Mass521.24
IUPAC Name3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCc1ccc2ccccc2c1-c1c(Cl)cc2c(N3CCNC(C)C3)nc(OCCCN(C)C)nc2c1F
InChIInChI=1S/C29H33ClFN5O/c1-18-10-11-20-8-5-6-9-21(20)24(18)25-23(30)16-22-27(26(25)31)33-29(37-15-7-13-35(3)4)34-28(22)36-14-12-32-19(2)17-36/h5-6,8-11,16,19,32H,7,12-15,17H2,1-4H3
InChIKeyJLTFOEXKMINVEJ-UHFFFAOYSA-N
XLogP5.68
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.07
LogP ≤ 55.68
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-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine (CID 145378230) is 3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine is Cc1ccc2ccccc2c1-c1c(Cl)cc2c(N3CCNC(C)C3)nc(OCCCN(C)C)nc2c1F.
What is the InChIKey of 3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine?
The InChIKey is JLTFOEXKMINVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O/c1-18-10-11-20-8-5-6-9-21(20)24(18)25-23(30)16-22-27(26(25)31)33-29(37-15-7-13-35(3)4)34-28(22)36-14-12-32-19(2)17-36/h5-6,8-11,16,19,32H,7,12-15,17H2,1-4H3.
What are the key properties of 3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine?
3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 522.07 g/mol, XLogP of 5.68, 7 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-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 145378230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).