3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one

C28H31ClFN5O2 — CID 130384165

IUPAC3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCCN1CN=C(N2CCN(C(=O)CCN)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c21
InChIInChI=1S/C28H31ClFN5O2/c1-2-9-35-17-32-28(34-12-10-33(11-13-34)24(37)7-8-31)22-16-23(29)25(26(30)27(22)35)21-15-19(36)14-18-5-3-4-6-20(18)21/h3-6,14-16,36H,2,7-13,17,31H2,1H3
InChIKeyCBPMVZXJXDDNCW-UHFFFAOYSA-N
MW524.04 g/mol
LogP4.43
Rot. Bonds5

About 3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one

3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 130384165) has the molecular formula C28H31ClFN5O2 and a molecular weight of 524.04 g/mol. Its IUPAC name is 3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID130384165
Molecular FormulaC28H31ClFN5O2
Molecular Weight524.04 g/mol
Exact Mass523.22
IUPAC Name3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCCN1CN=C(N2CCN(C(=O)CCN)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c21
InChIInChI=1S/C28H31ClFN5O2/c1-2-9-35-17-32-28(34-12-10-33(11-13-34)24(37)7-8-31)22-16-23(29)25(26(30)27(22)35)21-15-19(36)14-18-5-3-4-6-20(18)21/h3-6,14-16,36H,2,7-13,17,31H2,1H3
InChIKeyCBPMVZXJXDDNCW-UHFFFAOYSA-N
XLogP4.43
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.04
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one (CID 130384165) is 3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one is CCCN1CN=C(N2CCN(C(=O)CCN)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c21.
What is the InChIKey of 3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is CBPMVZXJXDDNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O2/c1-2-9-35-17-32-28(34-12-10-33(11-13-34)24(37)7-8-31)22-16-23(29)25(26(30)27(22)35)21-15-19(36)14-18-5-3-4-6-20(18)21/h3-6,14-16,36H,2,7-13,17,31H2,1H3.
What are the key properties of 3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one?
3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 524.04 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 130384165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).