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

C28H29ClFN5O — CID 170086707

IUPAC4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol
SMILESCN(C)C1CN(c2nc(C3CCNCC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIInChI=1S/C28H29ClFN5O/c1-34(2)18-14-35(15-18)28-32-26(16-7-9-31-10-8-16)22-13-23(29)24(25(30)27(22)33-28)21-12-19(36)11-17-5-3-4-6-20(17)21/h3-6,11-13,16,18,31,36H,7-10,14-15H2,1-2H3
InChIKeyCISVEXZGGYRSTG-UHFFFAOYSA-N
MW506.03 g/mol
LogP5.17
Rot. Bonds4

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

4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol (PubChem CID 170086707) has the molecular formula C28H29ClFN5O and a molecular weight of 506.03 g/mol. Its IUPAC name is 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol
PubChem CID170086707
Molecular FormulaC28H29ClFN5O
Molecular Weight506.03 g/mol
Exact Mass505.20
IUPAC Name4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol
SMILESCN(C)C1CN(c2nc(C3CCNCC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIInChI=1S/C28H29ClFN5O/c1-34(2)18-14-35(15-18)28-32-26(16-7-9-31-10-8-16)22-13-23(29)24(25(30)27(22)33-28)21-12-19(36)11-17-5-3-4-6-20(17)21/h3-6,11-13,16,18,31,36H,7-10,14-15H2,1-2H3
InChIKeyCISVEXZGGYRSTG-UHFFFAOYSA-N
XLogP5.17
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol (CID 170086707) is 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol is CN(C)C1CN(c2nc(C3CCNCC3)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-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol?
The InChIKey is CISVEXZGGYRSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O/c1-34(2)18-14-35(15-18)28-32-26(16-7-9-31-10-8-16)22-13-23(29)24(25(30)27(22)33-28)21-12-19(36)11-17-5-3-4-6-20(17)21/h3-6,11-13,16,18,31,36H,7-10,14-15H2,1-2H3.
What are the key properties of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol?
4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 506.03 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170086707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).