4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol

C27H28ClFN6O — CID 131965235

IUPAC4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol
SMILESCN(C)C1CN(c2nc(N3CCNCC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIInChI=1S/C27H28ClFN6O/c1-33(2)17-14-35(15-17)27-31-25-21(26(32-27)34-9-7-30-8-10-34)13-22(28)23(24(25)29)20-12-18(36)11-16-5-3-4-6-19(16)20/h3-6,11-13,17,30,36H,7-10,14-15H2,1-2H3
InChIKeyGYBOWEMHOJATJP-UHFFFAOYSA-N
MW507.01 g/mol
LogP4.11
Rot. Bonds4

About 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol (PubChem CID 131965235) has the molecular formula C27H28ClFN6O and a molecular weight of 507.01 g/mol. Its IUPAC name is 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol
PubChem CID131965235
Molecular FormulaC27H28ClFN6O
Molecular Weight507.01 g/mol
Exact Mass506.20
IUPAC Name4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol
SMILESCN(C)C1CN(c2nc(N3CCNCC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIInChI=1S/C27H28ClFN6O/c1-33(2)17-14-35(15-17)27-31-25-21(26(32-27)34-9-7-30-8-10-34)13-22(28)23(24(25)29)20-12-18(36)11-16-5-3-4-6-19(16)20/h3-6,11-13,17,30,36H,7-10,14-15H2,1-2H3
InChIKeyGYBOWEMHOJATJP-UHFFFAOYSA-N
XLogP4.11
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
CID 146179315
4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
CID 159938398
US11453683, Example 360
CID 156124884
US20230348495, Example 14
CID 156405032
US20230348495, Example 15
CID 156405047
US20230348495, Example 17
CID 156405071
4-[6-Chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 166929329
KRAS(G12C) inhibitor 1
CID 118019082
US20240217982, Example 6
CID 165123688
US20240217982, Example 1-2
CID 165123713
US20240217982, Example 1-1
CID 165123727
US20240239788, Example 7
CID 166080661

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol (CID 131965235) is 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol is CN(C)C1CN(c2nc(N3CCNCC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.
What is the InChIKey of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol?
The InChIKey is GYBOWEMHOJATJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O/c1-33(2)17-14-35(15-17)27-31-25-21(26(32-27)34-9-7-30-8-10-34)13-22(28)23(24(25)29)20-12-18(36)11-16-5-3-4-6-19(16)20/h3-6,11-13,17,30,36H,7-10,14-15H2,1-2H3.
What are the key properties of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol?
4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 507.01 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 131965235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).