4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol

C27H24ClFN6O2 — CID 131973682

IUPAC4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol
SMILESC[C@@H]1CN(c2nc(Oc3cn[nH]c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)[C@@H](C)CN1
InChIInChI=1S/C27H24ClFN6O2/c1-14-13-35(15(2)10-30-14)26-21-9-22(28)23(20-8-17(36)7-16-5-3-4-6-19(16)20)24(29)25(21)33-27(34-26)37-18-11-31-32-12-18/h3-9,11-12,14-15,30,36H,10,13H2,1-2H3,(H,31,32)/t14-,15+/m1/s1
InChIKeyKOVZQXGDKBWZGT-CABCVRRESA-N
MW518.98 g/mol
LogP5.65
Rot. Bonds4

About 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol (PubChem CID 131973682) has the molecular formula C27H24ClFN6O2 and a molecular weight of 518.98 g/mol. Its IUPAC name is 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol
PubChem CID131973682
Molecular FormulaC27H24ClFN6O2
Molecular Weight518.98 g/mol
Exact Mass518.16
IUPAC Name4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol
SMILESC[C@@H]1CN(c2nc(Oc3cn[nH]c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)[C@@H](C)CN1
InChIInChI=1S/C27H24ClFN6O2/c1-14-13-35(15(2)10-30-14)26-21-9-22(28)23(20-8-17(36)7-16-5-3-4-6-19(16)20)24(29)25(21)33-27(34-26)37-18-11-31-32-12-18/h3-9,11-12,14-15,30,36H,10,13H2,1-2H3,(H,31,32)/t14-,15+/m1/s1
InChIKeyKOVZQXGDKBWZGT-CABCVRRESA-N
XLogP5.65
TPSA99.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.98
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol (CID 131973682) is 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol is C[C@@H]1CN(c2nc(Oc3cn[nH]c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)[C@@H](C)CN1.
What is the InChIKey of 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol?
The InChIKey is KOVZQXGDKBWZGT-CABCVRRESA-N. The full InChI is InChI=1S/C27H24ClFN6O2/c1-14-13-35(15(2)10-30-14)26-21-9-22(28)23(20-8-17(36)7-16-5-3-4-6-19(16)20)24(29)25(21)33-27(34-26)37-18-11-31-32-12-18/h3-9,11-12,14-15,30,36H,10,13H2,1-2H3,(H,31,32)/t14-,15+/m1/s1.
What are the key properties of 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol?
4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 518.98 g/mol, XLogP of 5.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1H-pyrazol-4-yloxy)quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 131973682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).